(2Z,4E)-5-phenyl-2-(phenylformamido)penta-2,4-dienoic acid

• ChemBase ID: 119217
• Molecular Formular: C18H15NO3
• Molecular Mass: 293.3166
• Monoisotopic Mass: 293.10519335
• SMILES: C(=O)(N/C(=C\C=C\c1ccccc1)/C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)/C(=C/C=C/c1ccccc1)/NC(=O)c1ccccc1
• InChI: InChI=1S/C18H15NO3/c20-17(15-11-5-2-6-12-15)19-16(18(21)22)13-7-10-14-8-3-1-4-9-14/h1-13H,(H,19,20)(H,21,22)/b10-7+,16-13-
• InChIKey: BGLZRCYDKYRZQE-SBFJKYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z,4E)-5-phenyl-2-(phenylformamido)penta-2,4-dienoic acid
• IUPAC Traditional name: (2Z,4E)-5-phenyl-2-(phenylformamido)penta-2,4-dienoic acid
• Synonyms: (2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoic acid

Database IDs

• PubChem SID: 162107423
• PubChem CID: 1742141

CALCULATED PROPERTIES

• Acid pKa: 4.0930758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7601318
• LogD (pH = 7.4): 0.07720541
• Log P: 3.1804843
• Molar Refractivity: 87.1177 cm^3
• Polarizability: 32.060883 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true