2,2,4-Trimethyl-1,2-dihydroquinolin-6-yl phenylacetate , CAS No.300588-68-5

CAS: 300588-68-5 Cat. No.: T1000724 PubChem CID: 818115

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(NC2=C1C=C(C=C2)OC(=O)CC3=CC=CC=C3)(C)C
• IUPAC Name: (2,2,4-trimethyl-1H-quinolin-6-yl) 2-phenylacetate
• InChIKey: VHFBMAKHNZTQAA-UHFFFAOYSA-N
• INCHI: 1S/C20H21NO2/c1-14-13-20(2,3)21-18-10-9-16(12-17(14)18)23-19(22)11-15-7-5-4-6-8-15/h4-10,12-13,21H,11H2,1-3H3
• Isómeros SMILES: CC1=CC(NC2=C1C=C(C=C2)OC(=O)CC3=CC=CC=C3)(C)C
• PubChem CID: 818115

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Hydroquinolines Secondary alkylarylamines Benzene and substituted derivatives Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Dihydroquinoline - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Secondary amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone 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: 307.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 307.157 Da
• Monoisotopic Mass: 307.157 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 462.000
• 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