3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl thiophene-2-carboxylate , CAS No.610752-86-8

CAS: 610752-86-8 Cat. No.: D1244706 Molecular Weight: 422.5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C3=CC=CS3)C4=CC(=C(C=C4)OC)OC
• IUPAC Name: [3-(3,4-dimethoxyphenyl)-2-methyl-4-oxochromen-7-yl] thiophene-2-carboxylate
• InChIKey: RLIFOUBTDSMBEN-UHFFFAOYSA-N
• INCHI: 1S/C23H18O6S/c1-13-21(14-6-9-17(26-2)19(11-14)27-3)22(24)16-8-7-15(12-18(16)28-13)29-23(25)20-5-4-10-30-20/h4-12H,1-3H3
• Molecular Weight: 422.5

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 Chromones Dimethoxybenzenes Thiophene carboxylic acids and derivatives Phenoxy compounds Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3p-methoxyisoflavone - 4p-o-methylisoflavone - Isoflavone - Chromone - Benzopyran - O-dimethoxybenzene - Dimethoxybenzene - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Thiophene carboxylic acid or derivatives - Alkyl aryl ether - Pyranone - Benzenoid - Monocyclic benzene moiety - Pyran - Heteroaromatic compound - Thiophene - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Ether - Oxacycle - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Hydrocarbon derivative - 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: 422.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 422.082 Da
• Monoisotopic Mass: 422.082 Da
• Topological Polar Surface Area: 99.300 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 691.000
• 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