2-[(4-{4-[(2-carboxyphenyl)amino]-3-methoxyphenyl}-2-methoxyphenyl)amino]benzoic acid

• ChemBase ID: 107440
• Molecular Formular: C28H24N2O6
• Molecular Mass: 484.49996
• Monoisotopic Mass: 484.1634365
• SMILES: COc1cc(ccc1Nc1ccccc1C(=O)O)c1ccc(Nc2ccccc2C(=O)O)c(OC)c1
• Canonical SMILES: COc1cc(ccc1Nc1ccccc1C(=O)O)c1ccc(c(c1)OC)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C28H24N2O6/c1-35-25-15-17(11-13-23(25)29-21-9-5-3-7-19(21)27(31)32)18-12-14-24(26(16-18)36-2)30-22-10-6-4-8-20(22)28(33)34/h3-16,29-30H,1-2H3,(H,31,32)(H,33,34)
• InChIKey: IQZIRNIZQHVBMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{4-[(2-carboxyphenyl)amino]-3-methoxyphenyl}-2-methoxyphenyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(4-{4-[(2-carboxyphenyl)amino]-3-methoxyphenyl}-2-methoxyphenyl)amino]benzoic acid
• Synonyms: N,N'-bis(o-CARBOXYPHENYL)-o-DIANISIDINE

Database IDs

• CAS Number: 52962-95-5
• PubChem SID: 162093388
• PubChem CID: 72571

CALCULATED PROPERTIES

• Acid pKa: 3.522341
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 4.740884
• LogD (pH = 7.4): 1.5971591
• Log P: 8.100146
• Molar Refractivity: 135.6054 cm^3
• Polarizability: 52.41069 Å^3
• Polar Surface Area: 117.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05203744

MP Biomedicals Rare Chemical collection