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

• ChemBase ID: 287400
• Molecular Formular: C19H16ClNO4
• Molecular Mass: 357.78764
• Monoisotopic Mass: 357.07678568
• SMILES: O=C(Nc1cc(OC)c(Cl)cc1OC)c1c(O)cc2ccccc2c1
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)c1cc2ccccc2cc1O)OC
• InChI: InChI=1S/C19H16ClNO4/c1-24-17-10-15(18(25-2)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: QIHKTBRNOLQDGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2,5-dimethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
• IUPAC Traditional name: N-(4-chloro-2,5-dimethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
• Synonyms: N-(4-Chloro-2,5-dimethoxyphenyl)-3-hydroxy-2-naphthamide

Database IDs

• CAS Number: 4273-92-1
• MDL Number: MFCD00043903
• PubChem SID: 180672931
• PubChem CID: 77955

CALCULATED PROPERTIES

• Acid pKa: 7.6943183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0369987
• LogD (pH = 7.4): 3.8630946
• Log P: 4.0397444
• Molar Refractivity: 97.7538 cm^3
• Polarizability: 37.96352 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%