7,3',4'-Trimethoxyisoflavone , CAS No.1621-61-0

CAS: 1621-61-0 Cat. No.: T1064085 PubChem CID: 628528

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3)OC)OC
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one
• InChIKey: UKWLNMIPRJLYGH-UHFFFAOYSA-N
• INCHI: 1S/C18H16O5/c1-20-12-5-6-13-16(9-12)23-10-14(18(13)19)11-4-7-15(21-2)17(8-11)22-3/h4-10H,1-3H3
• Isomeric SMILES: COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3)OC)OC
• Alternate CAS: 1621-61-0
• PubChem CID: 628528
• MeSH Entry Terms: cabreuvin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass O-methylated isoflavonoids
        • Level5 7-O-methylated isoflavonoids
          • Level6 7-O-methylisoflavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: O-methylated isoflavonoids
• Intermediate Tree Nodes: 7-O-methylated isoflavonoids
• Direct Parent: 7-O-methylisoflavones
• Alternative Parents: 4'-O-methylisoflavones 3'-O-methylisoflavones Isoflavones Chromones Dimethoxybenzenes Phenoxy compounds 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 - 7-o-methylisoflavone - Isoflavone - Chromone - Benzopyran - O-dimethoxybenzene - Dimethoxybenzene - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Pyranone - Benzenoid - Monocyclic benzene moiety - Pyran - Heteroaromatic compound - Ether - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone.
• External Descriptors: Isoflavonoids

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: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 312.1 Da
• Monoisotopic Mass: 312.1 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 460.000
• 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