Ethyl 7-(furan-2-carbonyloxy)-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate , CAS No.610758-73-1

CAS: 610758-73-1 Cat. No.: E958920 Peso molecular: 434.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C3=CC=CO3)C4=CC=C(C=C4)OC
• IUPAC Name: ethyl 7-(furan-2-carbonyloxy)-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate
• InChIKey: NYXQQMICCSDLBA-UHFFFAOYSA-N
• INCHI: 1S/C24H18O8/c1-3-29-24(27)22-20(14-6-8-15(28-2)9-7-14)21(25)17-11-10-16(13-19(17)32-22)31-23(26)18-5-4-12-30-18/h4-13H,3H2,1-2H3
• Peso molecular: 434.400

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: Isoflavones Chromones Furoic acid esters Phenoxy compounds Methoxybenzenes Anisoles Pyranones and derivatives Alkyl aryl ethers Dicarboxylic acids and derivatives Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4p-o-methylisoflavone - Isoflavone - Chromone - 1-benzopyran - Benzopyran - Furoic acid ester - Furoic acid or derivatives - Phenoxy compound - Phenol ether - Anisole - Methoxybenzene - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Furan - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Ether - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - 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: 434.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 434.1 Da
• Monoisotopic Mass: 434.1 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 751.000
• 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