3-(3,4-dimethoxyphenyl)-2-methyl-7-(2-oxo-2-phenylethoxy)-4H-chromen-4-one , CAS No.610763-29-6

CAS: 610763-29-6 Cat. No.: D1254612 Molecular Weight: 430.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)C2=C(O1)C=C(C=C2)OCC(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)OC)OC
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-2-methyl-7-phenacyloxychromen-4-one
• InChIKey: HRIHVLMRGDVVAR-UHFFFAOYSA-N
• INCHI: 1S/C26H22O6/c1-16-25(18-9-12-22(29-2)24(13-18)30-3)26(28)20-11-10-19(14-23(20)32-16)31-15-21(27)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3
• Molecular Weight: 430.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: O-methylated isoflavonoids
• Intermediate Tree Nodes: 4'-O-methylated isoflavonoids
• Direct Parent: 4'-O-methylisoflavones
• Alternative Parents: 3'-O-methylisoflavones Isoflavones Alkyl-phenylketones Chromones Dimethoxybenzenes Phenoxy compounds Benzoyl derivatives Aryl alkyl ketones Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3p-methoxyisoflavone - 4p-o-methylisoflavone - Isoflavone - Alkyl-phenylketone - Chromone - Benzopyran - 1-benzopyran - Dimethoxybenzene - O-dimethoxybenzene - Phenylketone - Anisole - Aryl alkyl ketone - Aryl ketone - Methoxybenzene - Phenol ether - Phenoxy compound - Benzoyl - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Monocyclic benzene moiety - Heteroaromatic compound - Ketone - Ether - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 430.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 430.142 Da
• Monoisotopic Mass: 430.142 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 709.000
• 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