2-(2-Fluorophenyl)-6-methoxychroman-4-one , CAS No.510766-54-8

CAS: 510766-54-8 Cat. No.: F1005173 Molecular Weight: 272.270

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)OC(CC2=O)C3=CC=CC=C3F
• IUPAC Name: 2-(2-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
• InChIKey: ZEWWYULIPGVKHG-UHFFFAOYSA-N
• INCHI: 1S/C16H13FO3/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: 272.270

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 Fluorobenzenes Alkyl aryl ethers Aryl fluorides Oxacyclic compounds Organofluorides 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 - Alkyl aryl ether - Fluorobenzene - Halobenzene - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Ketone - Ether - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Organofluoride - Organohalogen 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: 272.270 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 272.085 Da
• Monoisotopic Mass: 272.085 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