4-(4-Ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile , CAS No.5712-36-7

CAS: 5712-36-7 Cat. No.: E982246 Molecular Weight: 320.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC1=CC=C(C=C1)C2C(=C(NC3=C2C(=O)CC(C3)(C)C)C)C#N
• IUPAC Name: 4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
• InChIKey: UTCBNEKLZHKTHN-UHFFFAOYSA-N
• INCHI: 1S/C21H24N2O/c1-5-14-6-8-15(9-7-14)19-16(12-22)13(2)23-17-10-21(3,4)11-18(24)20(17)19/h6-9,19,23H,5,10-11H2,1-4H3
• Molecular Weight: 320.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Dihydropyridines Cyclohexenones Benzene and substituted derivatives Vinylogous amides Nitriles Enamines Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Dihydropyridine - Cyclohexenone - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Ketone - Secondary aliphatic amine - Enamine - Carbonitrile - Nitrile - Secondary amine - Azacycle - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Amine - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 320.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 320.189 Da
• Monoisotopic Mass: 320.189 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 651.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1