N-(4-bromo-2-methylphenyl)-3-phenylprop-2-enamide

• ChemBase ID: 248338
• Molecular Formular: C16H14BrNO
• Molecular Mass: 316.19246
• Monoisotopic Mass: 315.02587607
• SMILES: N(C(=O)/C=C/c1ccccc1)c1c(cc(cc1)Br)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)Br)/C=C/c1ccccc1
• InChI: InChI=1S/C16H14BrNO/c1-12-11-14(17)8-9-15(12)18-16(19)10-7-13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19)
• InChIKey: SGPWCTHICBMZRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2-methylphenyl)-3-phenylprop-2-enamide
• IUPAC Traditional name: N-(4-bromo-2-methylphenyl)-3-phenylprop-2-enamide
• Synonyms: N-(4-bromo-2-methylphenyl)-3-phenylprop-2-enamide

Database IDs

• MDL Number: MFCD02860868
• PubChem SID: 164304248
• PubChem CID: 884709

CALCULATED PROPERTIES

• Molar Refractivity: 84.0012 cm^3
• Polarizability: 30.918646 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.683282
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.852562
• LogD (pH = 7.4): 4.852562
• Log P: 4.852562

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.634

Product Information

• Purity: 95%