4-[2-(4-carbamoylphenyl)diazen-1-yl]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide

• ChemBase ID: 798155
• Molecular Formular: C25H20N4O4
• Molecular Mass: 440.4507
• Monoisotopic Mass: 440.14845514
• SMILES: c1cc2c(cc1)c(c(c(c2)C(=O)Nc1c(cccc1)OC)O)N=Nc1ccc(cc1)C(=O)N
• Canonical SMILES: COc1ccccc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C25H20N4O4/c1-33-21-9-5-4-8-20(21)27-25(32)19-14-16-6-2-3-7-18(16)22(23(19)30)29-28-17-12-10-15(11-13-17)24(26)31/h2-14,30H,1H3,(H2,26,31)(H,27,32)
• InChIKey: HULNYTPFPARJMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-carbamoylphenyl)diazen-1-yl]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide
• IUPAC Traditional name: 4-[2-(4-carbamoylphenyl)diazen-1-yl]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide
• Synonyms: 4-((4-(aminocarbonyl)phenyl)azo)-3-hydroxy-n-(2-methoxyphenyl)Naphthalene-2-carboxamide

Database IDs

• CAS Number: 36968-27-1

CALCULATED PROPERTIES

• Acid pKa: 10.344568
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.849898
• LogD (pH = 7.4): 4.849417
• Log P: 4.8499045
• Molar Refractivity: 129.8832 cm^3
• Polarizability: 47.635193 Å^3
• Polar Surface Area: 126.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%