3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl 2-chlorobenzoate , CAS No.303121-53-1

CAS: 303121-53-1 Cat. No.: M976052 Molecular Weight: 406.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC(=O)C4=CC=CC=C4Cl
• IUPAC Name: [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-chlorobenzoate
• InChIKey: KDCOIGHWESDHAC-UHFFFAOYSA-N
• INCHI: 1S/C23H15ClO5/c1-27-20-9-5-3-6-15(20)18-13-28-21-12-14(10-11-17(21)22(18)25)29-23(26)16-7-2-4-8-19(16)24/h2-13H,1H3
• Molecular Weight: 406.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflav-2-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflav-2-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavones
• Alternative Parents: Chromones 2-halobenzoic acids and derivatives Benzoic acid esters Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Pyranones and derivatives Alkyl aryl ethers Chlorobenzenes Aryl chlorides Vinylogous halides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavone - Chromone - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 1-benzopyran - Benzopyran - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Phenol ether - Methoxybenzene - Phenoxy compound - Anisole - Chlorobenzene - Alkyl aryl ether - Pyranone - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyran - Vinylogous halide - Heteroaromatic compound - Carboxylic acid ester - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
• 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: 406.800 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 406.061 Da
• Monoisotopic Mass: 406.061 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 647.000
• 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