2-{3-[4-(acetyloxy)benzamido]benzamido}benzoic acid

• ChemBase ID: 189272
• Molecular Formular: C23H18N2O6
• Molecular Mass: 418.39882
• Monoisotopic Mass: 418.11648631
• SMILES: c1(c(NC(=O)c2cc(NC(=O)c3ccc(OC(=O)C)cc3)ccc2)cccc1)C(=O)O
• Canonical SMILES: CC(=O)Oc1ccc(cc1)C(=O)Nc1cccc(c1)C(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C23H18N2O6/c1-14(26)31-18-11-9-15(10-12-18)21(27)24-17-6-4-5-16(13-17)22(28)25-20-8-3-2-7-19(20)23(29)30/h2-13H,1H3,(H,24,27)(H,25,28)(H,29,30)
• InChIKey: OTWPPNKTBOYNLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(acetyloxy)benzamido]benzamido}benzoic acid
• IUPAC Traditional name: 2-{3-[4-(acetyloxy)benzamido]benzamido}benzoic acid

Database IDs

• PubChem SID: 164245182
• PubChem CID: 1339899

CALCULATED PROPERTIES

• Acid pKa: 3.551387
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1296368
• LogD (pH = 7.4): 0.7122898
• Log P: 4.0718594
• Molar Refractivity: 115.5136 cm^3
• Polarizability: 42.333637 Å^3
• Polar Surface Area: 121.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds