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

• ChemBase ID: 164772
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: c1(cccc(c1)OC)NC(=O)/C=C/c1ccccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C16H15NO2/c1-19-15-9-5-8-14(12-15)17-16(18)11-10-13-6-3-2-4-7-13/h2-12H,1H3,(H,17,18)/b11-10+
• InChIKey: GVTLFGJNTIRUEG-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(3-methoxyphenyl)-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-(3-methoxyphenyl)-3-phenylprop-2-enamide
• Synonyms: (E)-N-(3-Methoxyphenyl)-3-phenyl-2-propenamide; N-(Cinnamoyl)-3-methoxyaniline

Database IDs

• CAS Number: 127033-74-3
• PubChem SID: 162258907
• PubChem CID: 795596

CALCULATED PROPERTIES

• Acid pKa: 14.113089
• 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: 29.00505 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid
• Melting Point: 118-120°C