4-(4-nitrophenyl)-1-phenylbutan-1-one

• ChemBase ID: 245806
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: [N+](=O)(c1ccc(cc1)CCCC(=O)c1ccccc1)[O-]
• Canonical SMILES: O=C(c1ccccc1)CCCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H15NO3/c18-16(14-6-2-1-3-7-14)8-4-5-13-9-11-15(12-10-13)17(19)20/h1-3,6-7,9-12H,4-5,8H2
• InChIKey: LPBSNCMCZNHWHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenyl)-1-phenylbutan-1-one
• IUPAC Traditional name: 4-(4-nitrophenyl)-1-phenylbutan-1-one
• Synonyms: 4-(4-nitrophenyl)-1-phenylbutan-1-one

Database IDs

• MDL Number: MFCD13719962
• PubChem SID: 164301716
• PubChem CID: 220382

CALCULATED PROPERTIES

• Acid pKa: 16.785175
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1943545
• LogD (pH = 7.4): 4.1943545
• Log P: 4.1943545
• Molar Refractivity: 77.7094 cm^3
• Polarizability: 29.192406 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.8

Product Information

• Purity: 95%