2-Naphthalenecarboxamide, N-(2-ethoxyphenyl)- - ≥95% , CAS No.4711-67-5

CAS: 4711-67-5 Cat. No.: N1065863 EC Number: 225-199-3 PubChem CID: 78442

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC1=CC=CC=C1NC(=O)C2=CC3=CC=CC=C3C=C2
• IUPAC Name: N-(2-ethoxyphenyl)naphthalene-2-carboxamide
• InChIKey: NYJJPJOPGCYXIF-UHFFFAOYSA-N
• INCHI: 1S/C19H17NO2/c1-2-22-18-10-6-5-9-17(18)20-19(21)16-12-11-14-7-3-4-8-15(14)13-16/h3-13H,2H2,1H3,(H,20,21)
• Isomeric SMILES: CCOC1=CC=CC=C1NC(=O)C2=CC3=CC=CC=C3C=C2
• Alternate CAS: 4711-67-5
• PubChem CID: 78442

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives
        • Level5 Naphthalenecarboxamides
          • Level6 Naphthalene-2-carboxanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Naphthalenecarboxamides
• Direct Parent: Naphthalene-2-carboxanilides
• Alternative Parents: Aromatic anilides Phenoxy compounds Phenol ethers Alkyl aryl ethers Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene-2-carboxanilide - Aromatic anilide - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalene-2-carboxanilides. These are naphthalene-2-carboxamides, where the carboxamide group is substituted with an aniline.
• 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: 291.300 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 291.126 Da
• Monoisotopic Mass: 291.126 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 370.000
• 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