Ethyl 5-hydroxy-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate , CAS No.5010-38-8

CAS: 5010-38-8 Cat. No.: E1028910 Molecular Weight: 312.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(OC2=C1C=C(C=C2)O)C3=CC=C(C=C3)OC
• IUPAC Name: ethyl 5-hydroxy-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate
• InChIKey: BXQIVOMSRNFTNH-UHFFFAOYSA-N
• INCHI: 1S/C18H16O5/c1-3-22-18(20)16-14-10-12(19)6-9-15(14)23-17(16)11-4-7-13(21-2)8-5-11/h4-10,19H,3H2,1-2H3
• Molecular Weight: 312.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class 2-arylbenzofuran flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 2-arylbenzofuran flavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-arylbenzofuran flavonoids
• Alternative Parents: 2-phenylbenzofurans Furoic acid esters Phenoxy compounds Methoxybenzenes Furan-3-carboxylic acid esters Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-arylbenzofuran flavonoid - Phenylbenzofuran - 2-phenylbenzofuran - Furoic acid ester - Benzofuran - Phenol ether - Furoic acid or derivatives - Furan-3-carboxylic acid ester - Furan-3-carboxylic acid or derivatives - Methoxybenzene - Anisole - Phenoxy compound - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Furan - Carboxylic acid ester - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
• 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

Chemical and Physical Properties

• Molecular Weight: 312.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 312.1 Da
• Monoisotopic Mass: 312.1 Da
• Topological Polar Surface Area: 68.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 404.000
• 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