3-(3,4-dimethoxyphenyl)-7-methoxy-2-(trifluoromethyl)-4H-chromen-4-one , CAS No.307534-85-6

CAS: 307534-85-6 Cat. No.: D989480 Peso molecular: 380.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC2=C(C=C1)C(=O)C(=C(O2)C(F)(F)F)C3=CC(=C(C=C3)OC)OC
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-7-methoxy-2-(trifluoromethyl)chromen-4-one
• InChIKey: XNOQMLJLFWABDM-UHFFFAOYSA-N
• INCHI: 1S/C19H15F3O5/c1-24-11-5-6-12-14(9-11)27-18(19(20,21)22)16(17(12)23)10-4-7-13(25-2)15(8-10)26-3/h4-9H,1-3H3
• Peso molecular: 380.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 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 Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3p-methoxyisoflavone - 4p-o-methylisoflavone - 7-o-methylisoflavone - Isoflavone - Chromone - Benzopyran - O-dimethoxybenzene - Dimethoxybenzene - 1-benzopyran - Phenoxy compound - Methoxybenzene - Anisole - Phenol ether - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Organoheterocyclic compound - Oxacycle - Ether - Organic oxygen compound - Organohalogen compound - Organofluoride - Alkyl halide - Alkyl fluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: 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: 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: 380.300 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 380.087 Da
• Monoisotopic Mass: 380.087 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 588.000
• 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