(3E)-1-phenyl-3-(phenylimino)butan-1-one

• ChemBase ID: 258975
• Molecular Formular: C16H15NO
• Molecular Mass: 237.2964
• Monoisotopic Mass: 237.11536411
• SMILES: C(=O)(C/C(=N/c1ccccc1)/C)c1ccccc1
• Canonical SMILES: C/C(=N\c1ccccc1)/CC(=O)c1ccccc1
• InChI: InChI=1S/C16H15NO/c1-13(17-15-10-6-3-7-11-15)12-16(18)14-8-4-2-5-9-14/h2-11H,12H2,1H3/b17-13+
• InChIKey: OUILAXKWRISQKY-GHRIWEEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1-phenyl-3-(phenylimino)butan-1-one
• IUPAC Traditional name: (3E)-1-phenyl-3-(phenylimino)butan-1-one
• Synonyms: (3E)-1-phenyl-3-(phenylimino)butan-1-one

Database IDs

• MDL Number: MFCD00510139
• PubChem SID: 164314885
• PubChem CID: 289395

CALCULATED PROPERTIES

• Acid pKa: 15.524261
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7914126
• LogD (pH = 7.4): 3.9127102
• Log P: 3.914506
• Molar Refractivity: 75.1016 cm^3
• Polarizability: 28.08421 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 3.284

Product Information

• Purity: 95%