3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide

• ChemBase ID: 107115
• Molecular Formular: C18H15NO3
• Molecular Mass: 293.3166
• Monoisotopic Mass: 293.10519335
• SMILES: COc1ccc(NC(=O)c2cc3c(cccc3)cc2O)cc1
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C18H15NO3/c1-22-15-8-6-14(7-9-15)19-18(21)16-10-12-4-2-3-5-13(12)11-17(16)20/h2-11,20H,1H3,(H,19,21)
• InChIKey: UIXFPIHXQQZAGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide
• IUPAC Traditional name: 3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide
• Synonyms: 2-HYDROXY-3-NAPHTHOYL-p-ANISIDIDE; 2-Hydroxy-3-[(4-Methoxyphenyl)carbamoyl]naphthalene

Database IDs

• CAS Number: 92-79-5
• PubChem SID: 162093229
• PubChem CID: 66721

CALCULATED PROPERTIES

• Acid pKa: 7.699132
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.590655
• LogD (pH = 7.4): 3.4183333
• Log P: 3.5933707
• Molar Refractivity: 86.4858 cm^3
• Polarizability: 33.581642 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202618

MP Biomedicals Rare Chemical collection