(2E)-3-phenyl-N-[4-(phenylformamido)butyl]prop-2-enamide

• ChemBase ID: 181449
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: C(=O)(c1ccccc1)NCCCCNC(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCCCCNC(=O)c1ccccc1
• InChI: InChI=1S/C20H22N2O2/c23-19(14-13-17-9-3-1-4-10-17)21-15-7-8-16-22-20(24)18-11-5-2-6-12-18/h1-6,9-14H,7-8,15-16H2,(H,21,23)(H,22,24)/b14-13+
• InChIKey: XYVZRTYPQHUZGY-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-phenyl-N-[4-(phenylformamido)butyl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-phenyl-N-[4-(phenylformamido)butyl]prop-2-enamide

Database IDs

• PubChem SID: 164237359
• PubChem CID: 1755965

CALCULATED PROPERTIES

• Acid pKa: 14.93338
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.006133
• LogD (pH = 7.4): 3.0061789
• Log P: 3.0061793
• Molar Refractivity: 97.3529 cm^3
• Polarizability: 36.692284 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds