2-({4-[ethyl(phenyl)carbamoyl]phenyl}carbamoyl)benzoic acid

• ChemBase ID: 23622
• Molecular Formular: C23H20N2O4
• Molecular Mass: 388.4159
• Monoisotopic Mass: 388.14230713
• SMILES: C(=O)(N(c1ccccc1)CC)c1ccc(NC(=O)c2c(C(=O)O)cccc2)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)c1ccccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C23H20N2O4/c1-2-25(18-8-4-3-5-9-18)22(27)16-12-14-17(15-13-16)24-21(26)19-10-6-7-11-20(19)23(28)29/h3-15H,2H2,1H3,(H,24,26)(H,28,29)
• InChIKey: MXVQBVZOKOHFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[ethyl(phenyl)carbamoyl]phenyl}carbamoyl)benzoic acid
• IUPAC Traditional name: 2-({4-[ethyl(phenyl)carbamoyl]phenyl}carbamoyl)benzoic acid
• Synonyms: 2-({4-[(Ethylanilino)carbonyl]anilino}carbonyl)-benzoic acid

Database IDs

• MDL Number: MFCD09463814
• PubChem SID: 160986929
• PubChem CID: 17229525

CALCULATED PROPERTIES

• Acid pKa: 2.9102972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4918798
• LogD (pH = 7.4): 0.55109495
• Log P: 4.0354724
• Molar Refractivity: 112.2457 cm^3
• Polarizability: 41.55116 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false