3-[3-(2,6-dimethoxybenzamido)benzamido]benzoic acid

• ChemBase ID: 192492
• Molecular Formular: C23H20N2O6
• Molecular Mass: 420.4147
• Monoisotopic Mass: 420.13213637
• SMILES: C(=O)(c1c(OC)cccc1OC)Nc1cc(C(=O)Nc2cc(C(=O)O)ccc2)ccc1
• Canonical SMILES: COc1cccc(c1C(=O)Nc1cccc(c1)C(=O)Nc1cccc(c1)C(=O)O)OC
• InChI: InChI=1S/C23H20N2O6/c1-30-18-10-5-11-19(31-2)20(18)22(27)25-16-8-3-6-14(12-16)21(26)24-17-9-4-7-15(13-17)23(28)29/h3-13H,1-2H3,(H,24,26)(H,25,27)(H,28,29)
• InChIKey: GTMGXOZRLJBWTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,6-dimethoxybenzamido)benzamido]benzoic acid
• IUPAC Traditional name: 3-[3-(2,6-dimethoxybenzamido)benzamido]benzoic acid

Database IDs

• PubChem SID: 164248402
• PubChem CID: 1776642

CALCULATED PROPERTIES

• Acid pKa: 3.9185348
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9114056
• LogD (pH = 7.4): 0.29411307
• Log P: 3.499256
• Molar Refractivity: 117.3076 cm^3
• Polarizability: 42.939617 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds