5-(Acetyloxy)-2-phenyl-1-benzofuran-3-carboxylic acid , CAS No.300674-14-0

CAS: 300674-14-0 Cat. No.: A1291332 Molecular Weight: 296.27

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(=O)OC1=CC2=C(C=C1)OC(=C2C(=O)O)C3=CC=CC=C3
• IUPAC Name: 5-acetyloxy-2-phenyl-1-benzofuran-3-carboxylic acid
• InChIKey: VTWJEAZBNAWTBF-UHFFFAOYSA-N
• INCHI: 1S/C17H12O5/c1-10(18)21-12-7-8-14-13(9-12)15(17(19)20)16(22-14)11-5-3-2-4-6-11/h2-9H,1H3,(H,19,20)
• Molecular Weight: 296.27

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 acids Furan-3-carboxylic acids Dicarboxylic acids and derivatives Benzene and substituted derivatives Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-arylbenzofuran flavonoid - 2-phenylbenzofuran - Phenylbenzofuran - Benzofuran - Furoic acid or derivatives - Furan-3-carboxylic acid - Furan-3-carboxylic acid or derivatives - Furoic acid - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Heteroaromatic compound - Furan - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - 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: 296.270 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 296.068 Da
• Monoisotopic Mass: 296.068 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 429.000
• 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