(2E)-3-phenyl-N-(1-phenylpropan-2-yl)but-2-enamide

• ChemBase ID: 182199
• Molecular Formular: C19H21NO
• Molecular Mass: 279.37614
• Monoisotopic Mass: 279.1623143
• SMILES: C(=C(\c1ccccc1)/C)/C(=O)NC(Cc1ccccc1)C
• Canonical SMILES: CC(NC(=O)/C=C(/c1ccccc1)\C)Cc1ccccc1
• InChI: InChI=1S/C19H21NO/c1-15(18-11-7-4-8-12-18)13-19(21)20-16(2)14-17-9-5-3-6-10-17/h3-13,16H,14H2,1-2H3,(H,20,21)/b15-13+
• InChIKey: IHORYMULLKVGHT-FYWRMAATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-phenyl-N-(1-phenylpropan-2-yl)but-2-enamide
• IUPAC Traditional name: (2E)-3-phenyl-N-(1-phenylpropan-2-yl)but-2-enamide

Database IDs

• PubChem SID: 164238109
• PubChem CID: 5285552

CALCULATED PROPERTIES

• Acid pKa: 16.004694
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2818646
• LogD (pH = 7.4): 4.281923
• Log P: 4.281924
• Molar Refractivity: 87.8472 cm^3
• Polarizability: 33.914673 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds