6-methyl-4-oxo-2-phenyl-4H-chromene-3-carboxylic acid , CAS No.400083-22-9

CAS: 400083-22-9 Cat. No.: M1261159 Molecular Weight: 280.28 PubChem CID: 1478559

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1)OC(=C(C2=O)C(=O)O)C3=CC=CC=C3
• IUPAC Name: 6-methyl-4-oxo-2-phenylchromene-3-carboxylic acid
• InChIKey: FQLCJTVZCZHMIT-UHFFFAOYSA-N
• INCHI: 1S/C17H12O4/c1-10-7-8-13-12(9-10)15(18)14(17(19)20)16(21-13)11-5-3-2-4-6-11/h2-9H,1H3,(H,19,20)
• Isomeric SMILES: CC1=CC2=C(C=C1)OC(=C(C2=O)C(=O)O)C3=CC=CC=C3
• PubChem CID: 1478559
• Molecular Weight: 280.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavones
• Alternative Parents: Chromones Pyranones and derivatives Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavone - Chromone - Benzopyran - 1-benzopyran - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).
• 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: 280.270 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 280.074 Da
• Monoisotopic Mass: 280.074 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 473.000
• 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