2-(2-chlorophenyl)-6-methoxy-4H-chromen-4-one , CAS No.332102-81-5

CAS: 332102-81-5 Cat. No.: C927944 Molecular Weight: 286.710

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3Cl
• IUPAC Name: 2-(2-chlorophenyl)-6-methoxychromen-4-one
• InChIKey: ALIHOJFCOJIQSW-UHFFFAOYSA-N
• INCHI: 1S/C16H11ClO3/c1-19-10-6-7-15-12(8-10)14(18)9-16(20-15)11-4-2-3-5-13(11)17/h2-9H,1H3
• Molecular Weight: 286.710

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass O-methylated flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: O-methylated flavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 6-O-methylated flavonoids
• Alternative Parents: Flavones Chromones Anisoles Pyranones and derivatives Chlorobenzenes Alkyl aryl ethers Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-methoxyflavonoid-skeleton - Flavone - Chromone - Benzopyran - 1-benzopyran - Anisole - Alkyl aryl ether - Chlorobenzene - Halobenzene - Pyranone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Ether - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid 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: 286.710 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 286.04 Da
• Monoisotopic Mass: 286.04 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 407.000
• 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