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

• ChemBase ID: 163019
• Molecular Formular: C15H12BrNO
• Molecular Mass: 302.16588
• Monoisotopic Mass: 301.01022601
• SMILES: c1cc(ccc1NC(=O)/C=C/c1ccccc1)Br
• Canonical SMILES: O=C(Nc1ccc(cc1)Br)/C=C/c1ccccc1
• InChI: InChI=1S/C15H12BrNO/c16-13-7-9-14(10-8-13)17-15(18)11-6-12-4-2-1-3-5-12/h1-11H,(H,17,18)/b11-6+
• InChIKey: CPHIJOVRKMUDKW-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(4-bromophenyl)-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-(4-bromophenyl)-3-phenylprop-2-enamide
• Synonyms: (E)-N-(4-Bromophenyl)-3-phenyl-2-propenamide; (E)-N-(4-Bromophenyl)-3-phenyl-2-propenamide

Database IDs

• CAS Number: 134430-89-0
• PubChem SID: 162257154
• PubChem CID: 681894

CALCULATED PROPERTIES

• Acid pKa: 14.510379
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.339141
• LogD (pH = 7.4): 4.339141
• Log P: 4.339141
• Molar Refractivity: 78.96 cm^3
• Polarizability: 29.15942 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone
• Apperance: White Crystals