(2E)-N-(4-methoxyphenyl)-3-phenylprop-2-enamide

• ChemBase ID: 164773
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: c1(ccc(cc1)OC)NC(=O)/C=C/c1ccccc1
• Canonical SMILES: COc1ccc(cc1)NC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C16H15NO2/c1-19-15-10-8-14(9-11-15)17-16(18)12-7-13-5-3-2-4-6-13/h2-12H,1H3,(H,17,18)/b12-7+
• InChIKey: WEMJCDDYUBVWRB-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(4-methoxyphenyl)-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-(4-methoxyphenyl)-3-phenylprop-2-enamide
• Synonyms: N-(Cinnamoyl)-4-methoxyaniline

Database IDs

• CAS Number: 76228-15-4
• PubChem SID: 162258908
• PubChem CID: 690965

CALCULATED PROPERTIES

• Acid pKa: 15.272637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4127169
• LogD (pH = 7.4): 3.4127169
• Log P: 3.4127169
• Molar Refractivity: 77.8004 cm^3
• Polarizability: 29.004246 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid