3-(3,4-Dimethoxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one , CAS No.307534-84-5

CAS: 307534-84-5 Cat. No.: D975665 Molecular Weight: 366.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C2=C(OC3=C(C2=O)C=CC(=C3)O)C(F)(F)F)OC
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
• InChIKey: WYVFALHDGUUCAQ-UHFFFAOYSA-N
• INCHI: 1S/C18H13F3O5/c1-24-12-6-3-9(7-14(12)25-2)15-16(23)11-5-4-10(22)8-13(11)26-17(15)18(19,20)21/h3-8,22H,1-2H3
• Molecular Weight: 366.300

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 Hydroxyisoflavonoids Chromones Dimethoxybenzenes Phenoxy compounds Anisoles Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Heteroaromatic compounds Oxacyclic compounds Alkyl fluorides Hydrocarbon derivatives Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3p-methoxyisoflavone - 4p-o-methylisoflavone - Hydroxyisoflavonoid - Isoflavone - Chromone - Benzopyran - O-dimethoxybenzene - Dimethoxybenzene - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Organoheterocyclic compound - Oxacycle - Ether - Organooxygen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Alkyl halide - Alkyl fluoride - Organic oxygen compound - 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: 366.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 366.072 Da
• Monoisotopic Mass: 366.072 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 574.000
• 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