3-acetyl-6-chloro-4-(4-methylphenyl)quinolin-2(1H)-one , CAS No.1283108-80-4

CAS: 1283108-80-4 Cat. No.: A953833 Peso molecular: 311.800

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)C2=C(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)C
• IUPAC Name: 3-acetyl-6-chloro-4-(4-methylphenyl)-1H-quinolin-2-one
• InChIKey: JVIZWKNKSFAFGB-UHFFFAOYSA-N
• INCHI: 1S/C18H14ClNO2/c1-10-3-5-12(6-4-10)17-14-9-13(19)7-8-15(14)20-18(22)16(17)11(2)21/h3-9H,1-2H3,(H,20,22)
• Peso molecular: 311.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Phenylpyridines Chloroquinolines Hydroquinolones Hydroquinolines Aryl alkyl ketones Toluenes Pyridinones Aryl chlorides Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - 4-phenylpyridine - Chloroquinoline - Haloquinoline - Dihydroquinolone - Dihydroquinoline - Aryl alkyl ketone - Aryl ketone - Toluene - Pyridinone - Monocyclic benzene moiety - Aryl halide - Benzenoid - Pyridine - Aryl chloride - Heteroaromatic compound - Vinylogous amide - Ketone - Lactam - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 311.800 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 311.071 Da
• Monoisotopic Mass: 311.071 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 505.000
• 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