ethyl (2Z)-3-phenyl-2-(phenylformamido)prop-2-enoate

• ChemBase ID: 121542
• Molecular Formular: C18H17NO3
• Molecular Mass: 295.33248
• Monoisotopic Mass: 295.12084341
• SMILES: C(=C\c1ccccc1)(\NC(=O)c1ccccc1)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=C/c1ccccc1)/NC(=O)c1ccccc1
• InChI: InChI=1S/C18H17NO3/c1-2-22-18(21)16(13-14-9-5-3-6-10-14)19-17(20)15-11-7-4-8-12-15/h3-13H,2H2,1H3,(H,19,20)/b16-13-
• InChIKey: VORSPIWDEWUVCK-SSZFMOIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-3-phenyl-2-(phenylformamido)prop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-3-phenyl-2-(phenylformamido)prop-2-enoate
• Synonyms: (Z)-ethyl 2-benzamido-3-phenylacrylate

Database IDs

• PubChem SID: 162215895
• PubChem CID: 1551571

CALCULATED PROPERTIES

• Acid pKa: 13.149151
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3893042
• LogD (pH = 7.4): 3.3893034
• Log P: 3.3893042
• Molar Refractivity: 86.3168 cm^3
• Polarizability: 32.554474 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true