2-(4-Methylphenyl)-2-oxoethyl 2-hydroxy-4-quinolinecarboxylate , CAS No.791788-86-8

CAS: 791788-86-8 Cat. No.: M965255 Peso molecular: 321.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=O)NC3=CC=CC=C32
• IUPAC Name: [2-(4-methylphenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
• InChIKey: IOQFUVOSIWJDOG-UHFFFAOYSA-N
• INCHI: 1S/C19H15NO4/c1-12-6-8-13(9-7-12)17(21)11-24-19(23)15-10-18(22)20-16-5-3-2-4-14(15)16/h2-10H,11H2,1H3,(H,20,22)
• Peso molecular: 321.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Hydroquinolones Hydroquinolines Pyridinecarboxylic acids Aryl alkyl ketones Benzoyl derivatives Toluenes Pyridinones Heteroaromatic compounds Carboxylic acid esters Lactams Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Dihydroquinolone - Dihydroquinoline - Quinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Benzoyl - Aryl alkyl ketone - Pyridinone - Toluene - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Lactam - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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: 321.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 321.1 Da
• Monoisotopic Mass: 321.1 Da
• Topological Polar Surface Area: 72.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 546.000
• 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