3-(4-Methoxyphenyl)-4-oxo-4h-chromen-7-yl acetate , CAS No.13293-49-7

CAS: 13293-49-7 Cat. No.: M1030126 PubChem CID: 908827

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)OC
• IUPAC Name: [3-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
• InChIKey: GGGJVAAAUYBGSQ-UHFFFAOYSA-N
• INCHI: 1S/C18H14O5/c1-11(19)23-14-7-8-15-17(9-14)22-10-16(18(15)20)12-3-5-13(21-2)6-4-12/h3-10H,1-2H3
• Isómeros SMILES: CC(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)OC
• CAS alternativo: 13293-49-7
• PubChem CID: 908827

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Isoflavonoids
      • Subclass O-methylated isoflavonoids
        • Level5 4'-O-methylated isoflavonoids
          • Level6 4'-O-methylisoflavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Isoflavonoids
• Subclass: O-methylated isoflavonoids
• Intermediate Tree Nodes: 4'-O-methylated isoflavonoids
• Direct Parent: 4'-O-methylisoflavones
• Alternative Parents: Isoflavones Chromones Phenoxy compounds Methoxybenzenes Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4p-o-methylisoflavone - Isoflavone - Chromone - Benzopyran - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Ether - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone.
• 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

Propiedades químicas y físicas

• Peso molecular: 310.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 310.084 Da
• Monoisotopic Mass: 310.084 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 490.000
• 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