N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide

• ChemBase ID: 229986
• Molecular Formular: C19H16ClNO4
• Molecular Mass: 357.78764
• Monoisotopic Mass: 357.07678568
• SMILES: c1(C(=O)Nc2cc(c(cc2OC)OC)Cl)cc2c(cc1O)cccc2
• Canonical SMILES: COc1cc(OC)c(cc1NC(=O)c1cc2ccccc2cc1O)Cl
• InChI: InChI=1S/C19H16ClNO4/c1-24-17-10-18(25-2)15(9-14(17)20)21-19(23)13-7-11-5-3-4-6-12(11)8-16(13)22/h3-10,22H,1-2H3,(H,21,23)
• InChIKey: XDWATWCCUTYUDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
• IUPAC Traditional name: N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
• Synonyms: 3-Hydroxy-naphthalene-2-carboxylic acid (5-chloro-2,4-dimethoxy-phenyl)-amide

Database IDs

• CAS Number: 92-72-8
• MDL Number: MFCD00021635
• PubChem SID: 164285896
• PubChem CID: 66714

CALCULATED PROPERTIES

• Acid pKa: 7.6940527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0369973
• LogD (pH = 7.4): 3.8630028
• Log P: 4.0397444
• Molar Refractivity: 97.7538 cm^3
• Polarizability: 37.958923 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 4.581

Product Information

• Purity: 95%