2-[2-(4-methoxybenzamido)benzamido]benzoic acid

• ChemBase ID: 207010
• Molecular Formular: C22H18N2O5
• Molecular Mass: 390.38872
• Monoisotopic Mass: 390.12157169
• SMILES: C(=O)(c1c(NC(=O)c2ccc(cc2)OC)cccc1)Nc1c(C(=O)O)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C22H18N2O5/c1-29-15-12-10-14(11-13-15)20(25)23-18-8-4-2-6-16(18)21(26)24-19-9-5-3-7-17(19)22(27)28/h2-13H,1H3,(H,23,25)(H,24,26)(H,27,28)
• InChIKey: IMXPBIVHPVHSIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methoxybenzamido)benzamido]benzoic acid
• IUPAC Traditional name: 2-[2-(4-methoxybenzamido)benzamido]benzoic acid

Database IDs

• PubChem SID: 164262920
• PubChem CID: 1777771

CALCULATED PROPERTIES

• Acid pKa: 3.5511484
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.364474
• LogD (pH = 7.4): 0.9472246
• Log P: 4.306927
• Molar Refractivity: 110.8444 cm^3
• Polarizability: 40.403038 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds