ethyl 2-{[3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}acetate , CAS No.303119-79-1

CAS: 303119-79-1 Cat. No.: E948319 Molecular Weight: 422.300

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=CC=C3OC
• IUPAC Name: ethyl 2-[3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
• InChIKey: RFTZARSDALROMN-UHFFFAOYSA-N
• INCHI: 1S/C21H17F3O6/c1-3-28-17(25)11-29-12-8-9-14-16(10-12)30-20(21(22,23)24)18(19(14)26)13-6-4-5-7-15(13)27-2/h4-10H,3,11H2,1-2H3
• Molecular Weight: 422.300

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 Phenoxy compounds Anisoles Methoxybenzenes Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Oxacyclic compounds Organic oxides Carbonyl compounds Organofluorides Alkyl fluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavone - Chromone - Phenoxyacetate - 1-benzopyran - Benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Ether - Oxacycle - Organic oxygen compound - Organohalogen compound - Organofluoride - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Alkyl halide - Alkyl fluoride - 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: 422.300 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 422.098 Da
• Monoisotopic Mass: 422.098 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 674.000
• 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