1-(4-methylphenyl)-3-phenylpropane-1,3-dione

• ChemBase ID: 310654
• Molecular Formular: C16H14O2
• Molecular Mass: 238.28116
• Monoisotopic Mass: 238.09937969
• SMILES: C(C(=O)c1ccc(cc1)C)C(=O)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)CC(=O)c1ccccc1
• InChI: InChI=1S/C16H14O2/c1-12-7-9-14(10-8-12)16(18)11-15(17)13-5-3-2-4-6-13/h2-10H,11H2,1H3
• InChIKey: NWJSOXKGXZRQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-3-phenylpropane-1,3-dione
• IUPAC Traditional name: 1-(4-methylphenyl)-3-phenylpropane-1,3-dione
• Synonyms: 1-(4-methylphenyl)-3-phenylpropane-1,3-dione

Database IDs

• CAS Number: 25855-99-6
• MDL Number: MFCD20502971

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6907706
• LogD (pH = 7.4): 3.6898546
• Log P: 3.6907823
• Molar Refractivity: 71.6632 cm^3
• Polarizability: 27.327969 Å^3
• Polar Surface Area: 34.14 Å^2