3-hydroxy-N-(2-methoxy-5-methylphenyl)naphthalene-2-carboxamide

• ChemBase ID: 229985
• Molecular Formular: C19H17NO3
• Molecular Mass: 307.34318
• Monoisotopic Mass: 307.12084341
• SMILES: c1(C(=O)Nc2c(ccc(c2)C)OC)cc2c(cc1O)cccc2
• Canonical SMILES: COc1ccc(cc1NC(=O)c1cc2ccccc2cc1O)C
• InChI: 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)
• InChIKey: VZHFQSZZDKJKQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-(2-methoxy-5-methylphenyl)naphthalene-2-carboxamide
• IUPAC Traditional name: 3-hydroxy-N-(2-methoxy-5-methylphenyl)naphthalene-2-carboxamide
• Synonyms: 3-Hydroxy-naphthalene-2-carboxylic acid (2-methoxy-5-methyl-phenyl)-amide

Database IDs

• MDL Number: MFCD00398080
• PubChem SID: 164285895
• PubChem CID: 1380804

CALCULATED PROPERTIES

• Acid pKa: 7.696256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1040583
• LogD (pH = 7.4): 3.930802
• Log P: 4.106792
• Molar Refractivity: 91.527 cm^3
• Polarizability: 35.349537 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 4.431

Product Information

• Purity: 95%