N-2-naphthyl-3-oxo-3-phenylpropanamide - ≥97% , CAS No.17738-45-3

CAS: 17738-45-3 Cat. No.: N979948 PubChem CID: 51342105

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)CC(=O)NC2=CC3=CC=CC=C3C=C2
• IUPAC Name: N-naphthalen-2-yl-3-oxo-3-phenylpropanamide
• InChIKey: DLMJDNNPONRGGS-UHFFFAOYSA-N
• INCHI: 1S/C19H15NO2/c21-18(15-7-2-1-3-8-15)13-19(22)20-17-11-10-14-6-4-5-9-16(14)12-17/h1-12H,13H2,(H,20,22)
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)CC(=O)NC2=CC3=CC=CC=C3C=C2
• PubChem CID: 51342105

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Naphthalenes N-arylamides Benzoyl derivatives Aryl alkyl ketones Fatty amides 1,3-dicarbonyl compounds Secondary carboxylic acid amides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Alkyl-phenylketone - Naphthalene - Benzoyl - N-arylamide - Aryl alkyl ketone - Monocyclic benzene moiety - Fatty amide - 1,3-dicarbonyl compound - Benzenoid - Fatty acyl - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic homopolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 289.300 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 289.11 Da
• Monoisotopic Mass: 289.11 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 400.000
• 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