3-(phenylcarbamoyl)naphthalen-2-yl benzoate

• ChemBase ID: 104395
• Molecular Formular: C24H17NO3
• Molecular Mass: 367.39668
• Monoisotopic Mass: 367.12084341
• SMILES: O=C(Nc1ccccc1)c1cc2ccccc2cc1OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1cc2ccccc2cc1OC(=O)c1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C24H17NO3/c26-23(25-20-13-5-2-6-14-20)21-15-18-11-7-8-12-19(18)16-22(21)28-24(27)17-9-3-1-4-10-17/h1-16H,(H,25,26)
• InChIKey: ADTBJFVXCOYHAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylcarbamoyl)naphthalen-2-yl benzoate
• IUPAC Traditional name: 3-(phenylcarbamoyl)naphthalen-2-yl benzoate
• Synonyms: NAPHTHOL AS BENZOATE

Database IDs

• CAS Number: 95490-30-5
• PubChem SID: 162092480
• PubChem CID: 44134836

CALCULATED PROPERTIES

• Acid pKa: 11.465559
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7160425
• LogD (pH = 7.4): 5.716007
• Log P: 5.716043
• Molar Refractivity: 109.8446 cm^3
• Polarizability: 42.6429 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02155776

(3-Hydroxy-2-naphthoic acid anilide benzoate) Off-white crystals.