(2E)-3-({4-[ethyl(phenyl)carbamoyl]phenyl}carbamoyl)prop-2-enoic acid

• ChemBase ID: 23570
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: C(=O)(N(c1ccccc1)CC)c1ccc(NC(=O)/C=C/C(=O)O)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)/C=C/C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H18N2O4/c1-2-21(16-6-4-3-5-7-16)19(25)14-8-10-15(11-9-14)20-17(22)12-13-18(23)24/h3-13H,2H2,1H3,(H,20,22)(H,23,24)/b13-12+
• InChIKey: YZYLIFLUHDJFRM-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-({4-[ethyl(phenyl)carbamoyl]phenyl}carbamoyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-({4-[ethyl(phenyl)carbamoyl]phenyl}carbamoyl)prop-2-enoic acid
• Synonyms: (E)-4-{4-[(Ethylanilino)carbonyl]anilino}-4-oxo-2-butenoic acid

Database IDs

• MDL Number: MFCD09463815
• PubChem SID: 160986877
• PubChem CID: 17229526

CALCULATED PROPERTIES

• Acid pKa: 3.187284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4169113
• LogD (pH = 7.4): -0.74150777
• Log P: 2.7061465
• Molar Refractivity: 96.2823 cm^3
• Polarizability: 35.459515 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