{[3-(4-chlorophenyl)-2-oxo-2H-chromen-7-yl]oxy}(phenyl)acetic acid , CAS No.825659-82-3

CAS: 825659-82-3 Cat. No.: C934829 Molecular Weight: 406.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(C(=O)O)OC2=CC3=C(C=C2)C=C(C(=O)O3)C4=CC=C(C=C4)Cl
• IUPAC Name: 2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetic acid
• InChIKey: OHJSUXJSAJSGMU-UHFFFAOYSA-N
• INCHI: 1S/C23H15ClO5/c24-17-9-6-14(7-10-17)19-12-16-8-11-18(13-20(16)29-23(19)27)28-21(22(25)26)15-4-2-1-3-5-15/h1-13,21H,(H,25,26)
• Molecular Weight: 406.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflav-3-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflav-3-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflav-3-enones
• Alternative Parents: Phenoxyacetic acid derivatives Coumarins and derivatives 1-benzopyrans Pyranones and derivatives Alkyl aryl ethers Chlorobenzenes Aryl chlorides Heteroaromatic compounds Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflav-3-enone skeleton - Phenoxyacetate - Coumarin - Benzopyran - 1-benzopyran - Alkyl aryl ether - Pyranone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organic oxygen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflav-3-enones. These are flavonoids with a structure based on an isoflav-3-ene skeleton bearing an oxo-group at position C2.
• 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: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 406.061 Da
• Monoisotopic Mass: 406.061 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 633.000
• 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