Ethyl 2-(tert-butyl)-5-hydroxybenzofuran-3-carboxylate , CAS No.384359-45-9

CAS: 384359-45-9 Cat. No.: E668525 Molecular Weight: 262.3 PubChem CID: 800972

Synonyms

ethyl 2-(tert-butyl)-5-hydroxybenzofuran-3-carboxylate | MLS000551370 | ethyl 2-tert-butyl-5-hydroxy-1-benzofuran-3-carboxylate | MFCD03146672 | SMR000145295 | 2-tert-Butyl-5-hydroxy-benzofuran-3-carboxylic acid ethyl ester | Oprea1_441825 | cid_800972 |

Storage

Room temperature

Specifications

Synonyms

ethyl 2-(tert-butyl)-5-hydroxybenzofuran-3-carboxylate | MLS000551370 | ethyl 2-tert-butyl-5-hydroxy-1-benzofuran-3-carboxylate | MFCD03146672 | SMR000145295 | 2-tert-Butyl-5-hydroxy-benzofuran-3-carboxylic acid ethyl ester | Oprea1_441825 | cid_800972 |

Storage

Room temperature

Product Properties

• ALogP: 3.9

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(OC2=C1C=C(C=C2)O)C(C)(C)C
• IUPAC Name: ethyl 2-tert-butyl-5-hydroxy-1-benzofuran-3-carboxylate
• InChIKey: BRCITODEJQWUIL-UHFFFAOYSA-N
• INCHI: 1S/C15H18O4/c1-5-18-14(17)12-10-8-9(16)6-7-11(10)19-13(12)15(2,3)4/h6-8,16H,5H2,1-4H3
• Isomeric SMILES: CCOC(=O)C1=C(OC2=C1C=C(C=C2)O)C(C)(C)C
• PubChem CID: 800972
• Molecular Weight: 262.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Furoic acid esters Furan-3-carboxylic acid esters 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furoic acid ester - Benzofuran - Furoic acid or derivatives - Furan-3-carboxylic acid ester - Furan-3-carboxylic acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Furan - Heteroaromatic compound - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CYP1A2 Tchem Cytochrome P450 1A2 (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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HepG2 (196354 Activities)

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POLH Tchem DNA polymerase eta (21678 Activities)

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HTT Tchem Huntingtin (19182 Activities)

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UBE2N Tchem Ubiquitin-conjugating enzyme E2 N (1570 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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GPR55 Tclin G-protein coupled receptor 55 (1594 Activities)

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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XBP1 Tchem X-box-binding protein 1 (1001 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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FTL Ferritin light chain (43324 Activities)

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NS1 Nonstructural protein 1 (33327 Activities)

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Ddit3 DNA damage-inducible transcript 3 protein (953 Activities)

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vpr Aberrant vpr protein (14595 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 262.300 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 262.121 Da
• Monoisotopic Mass: 262.121 Da
• Topological Polar Surface Area: 59.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 334.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1