3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 3,4-dimethoxybenzoate , CAS No.618390-32-2

CAS: 618390-32-2 Cat. No.: D1254669 Peso molecular: 476.5

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C3=CC(=C(C=C3)OC)OC)C4=CC(=C(C=C4)OC)OC
• IUPAC Name: [3-(3,4-dimethoxyphenyl)-2-methyl-4-oxochromen-7-yl] 3,4-dimethoxybenzoate
• InChIKey: XIOBVTORUVKOAO-UHFFFAOYSA-N
• INCHI: 1S/C27H24O8/c1-15-25(16-6-10-20(30-2)23(12-16)32-4)26(28)19-9-8-18(14-22(19)34-15)35-27(29)17-7-11-21(31-3)24(13-17)33-5/h6-14H,1-5H3
• Peso molecular: 476.5

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: 3'-O-methylisoflavones Isoflavones P-methoxybenzoic acids and derivatives M-methoxybenzoic acids and derivatives Chromones Dimethoxybenzenes Benzoic acid esters Phenoxy compounds Benzoyl derivatives Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3p-methoxyisoflavone - 4p-o-methylisoflavone - Isoflavone - Chromone - M-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - Benzoate ester - Benzopyran - 1-benzopyran - Dimethoxybenzene - O-dimethoxybenzene - Benzoic acid or derivatives - Phenol ether - Methoxybenzene - Anisole - Phenoxy compound - Benzoyl - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Carboxylic acid ester - Oxacycle - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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: 476.500 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 476.147 Da
• Monoisotopic Mass: 476.147 Da
• Topological Polar Surface Area: 89.500 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 794.000
• 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