3-hydroxy-N-(2-methoxy-5-methylphenyl)naphthalene-2-carboxamide - ≥97% , CAS No.54079-43-5

CAS: 54079-43-5 Cat. No.: H1052027 Molecular Weight: 307.300 EC Number: 179-327-7

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)OC)NC(=O)C2=CC3=CC=CC=C3C=C2O
• IUPAC Name: 3-hydroxy-N-(2-methoxy-5-methylphenyl)naphthalene-2-carboxamide
• InChIKey: VZHFQSZZDKJKQR-UHFFFAOYSA-N
• INCHI: 1S/C19H17NO3/c1-12-7-8-18(23-2)16(9-12)20-19(22)15-10-13-5-3-4-6-14(13)11-17(15)21/h3-11,21H,1-2H3,(H,20,22)
• Molecular Weight: 307.300

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 Naphthols and derivatives Salicylic acid and derivatives Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Toluenes 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Vinylogous acids Secondary carboxylic acid amides Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene-2-carboxanilide - Aromatic anilide - 2-naphthol - Salicylic acid or derivatives - Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Vinylogous acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - 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: 307.300 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 307.121 Da
• Monoisotopic Mass: 307.121 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 413.000
• 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