2-((3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl)oxy)acetonitrile , CAS No.496037-21-9

CAS: 496037-21-9 Cat. No.: C982940 Molecular Weight: 379.700

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=C(OC3=C(C2=O)C=CC(=C3)OCC#N)C(F)(F)F)Cl
• IUPAC Name: 2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetonitrile
• InChIKey: OIYRCXLOPHSZGL-UHFFFAOYSA-N
• INCHI: 1S/C18H9ClF3NO3/c19-11-3-1-10(2-4-11)15-16(24)13-6-5-12(25-8-7-23)9-14(13)26-17(15)18(20,21)22/h1-6,9H,8H2
• Molecular Weight: 379.700

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 Pyranones and derivatives Chlorobenzenes Alkyl aryl ethers Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Nitriles Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavone - Chromone - Benzopyran - 1-benzopyran - Alkyl aryl ether - Chlorobenzene - Pyranone - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Oxacycle - Organoheterocyclic compound - Ether - Carbonitrile - Nitrile - Organonitrogen compound - Organooxygen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - 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: 379.700 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 379.022 Da
• Monoisotopic Mass: 379.022 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 631.000
• 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