ethyl {[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}acetate , CAS No.421566-69-0

CAS: 421566-69-0 Cat. No.: E975624 Molecular Weight: 426.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)COC1=CC2=C(C=C1)C(=O)C(=C(O2)C(F)(F)F)C3=CC=C(C=C3)Cl
• IUPAC Name: ethyl 2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
• InChIKey: JDYQPRQMWZFACJ-UHFFFAOYSA-N
• INCHI: 1S/C20H14ClF3O5/c1-2-27-16(25)10-28-13-7-8-14-15(9-13)29-19(20(22,23)24)17(18(14)26)11-3-5-12(21)6-4-11/h3-9H,2,10H2,1H3
• Molecular Weight: 426.800

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: Phenoxyacetic acid derivatives Chromones Pyranones and derivatives Alkyl aryl ethers Chlorobenzenes Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides Alkyl fluorides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavone - Phenoxyacetate - Chromone - Benzopyran - 1-benzopyran - Alkyl aryl ether - Pyranone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Alkyl halide - Carbonyl group - Alkyl fluoride - Organic oxygen compound - Hydrocarbon derivative - Organofluoride - Organochloride - Organohalogen compound - Organic oxide - 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: 426.800 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 426.048 Da
• Monoisotopic Mass: 426.048 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 655.000
• 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