Ethyl 5-[(1-ethoxy-1-oxopropan-2-yl)oxy]-2-phenyl-1-benzofuran-3-carboxylate , CAS No.300674-58-2

CAS: 300674-58-2 Cat. No.: E949213 Molecular Weight: 382.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(OC2=C1C=C(C=C2)OC(C)C(=O)OCC)C3=CC=CC=C3
• IUPAC Name: ethyl 5-(1-ethoxy-1-oxopropan-2-yl)oxy-2-phenyl-1-benzofuran-3-carboxylate
• InChIKey: WSSZCYCBAKWOFG-UHFFFAOYSA-N
• INCHI: 1S/C22H22O6/c1-4-25-21(23)14(3)27-16-11-12-18-17(13-16)19(22(24)26-5-2)20(28-18)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3
• Molecular Weight: 382.400

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 Phenoxyacetic acid derivatives Furoic acid esters Furan-3-carboxylic acid esters Alkyl aryl ethers Dicarboxylic acids and derivatives Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-arylbenzofuran flavonoid - 2-phenylbenzofuran - Phenylbenzofuran - Phenoxyacetate - Furoic acid ester - Benzofuran - Furoic acid or derivatives - Furan-3-carboxylic acid ester - Furan-3-carboxylic acid or derivatives - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Dicarboxylic acid or derivatives - Heteroaromatic compound - Furan - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Carbonyl group - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - 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: 382.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 382.142 Da
• Monoisotopic Mass: 382.142 Da
• Topological Polar Surface Area: 75.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 529.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1