2-(2-Chlorophenyl)-6-methoxychroman-4-one , CAS No.101272-90-6

CAS: 101272-90-6 Cat. No.: C1244940 Molecular Weight: 288.72

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)OC(CC2=O)C3=CC=CC=C3Cl
• IUPAC Name: 2-(2-chlorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
• InChIKey: JXHVKCPEZSYBLV-UHFFFAOYSA-N
• INCHI: 1S/C16H13ClO3/c1-19-10-6-7-15-12(8-10)14(18)9-16(20-15)11-4-2-3-5-13(11)17/h2-8,16H,9H2,1H3
• Molecular Weight: 288.72

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: Flavanones Chromones Aryl alkyl ketones Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Oxacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-methoxyflavonoid-skeleton - Flavanone - Flavan - Chromone - Chromane - Benzopyran - 1-benzopyran - Anisole - Aryl alkyl ketone - Aryl ketone - Chlorobenzene - Alkyl aryl ether - Halobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Ketone - Organoheterocyclic compound - Ether - Oxacycle - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - 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: 288.720 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 288.055 Da
• Monoisotopic Mass: 288.055 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 360.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1