5-bromo-1,3-diphenylpentan-2-one

• ChemBase ID: 83449
• Molecular Formular: C17H17BrO
• Molecular Mass: 317.22028
• Monoisotopic Mass: 316.04627716
• SMILES: O=C(C(c1ccccc1)CCBr)Cc1ccccc1
• Canonical SMILES: BrCCC(c1ccccc1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C17H17BrO/c18-12-11-16(15-9-5-2-6-10-15)17(19)13-14-7-3-1-4-8-14/h1-10,16H,11-13H2
• InChIKey: OCGJLFHDCCWOBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-diphenylpentan-2-one
• IUPAC Traditional name: 5-bromo-1,3-diphenylpentan-2-one
• Synonyms: 5-bromo-1,3-diphenylpentan-2-one

Database IDs

• MDL Number: MFCD00101216
• PubChem SID: 162070567
• PubChem CID: 2780314

CALCULATED PROPERTIES

• Acid pKa: 15.024879
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.865923
• LogD (pH = 7.4): 4.865923
• Log P: 4.865923
• Molar Refractivity: 82.7773 cm^3
• Polarizability: 31.765001 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true