1-phenyl-3-[4-(propan-2-yl)phenyl]propane-1,3-dione

• ChemBase ID: 283111
• Molecular Formular: C18H18O2
• Molecular Mass: 266.33432
• Monoisotopic Mass: 266.13067982
• SMILES: C(C(=O)c1ccc(cc1)C(C)C)C(=O)c1ccccc1
• Canonical SMILES: CC(c1ccc(cc1)C(=O)CC(=O)c1ccccc1)C
• InChI: InChI=1S/C18H18O2/c1-13(2)14-8-10-16(11-9-14)18(20)12-17(19)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3
• InChIKey: LALVCWMSKLEQMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-[4-(propan-2-yl)phenyl]propane-1,3-dione
• IUPAC Traditional name: 1-(4-isopropylphenyl)-3-phenylpropane-1,3-dione
• Synonyms: 1-phenyl-3-[4-(propan-2-yl)phenyl]propane-1,3-dione

Database IDs

• MDL Number: MFCD04034707
• PubChem SID: 180668642
• PubChem CID: 91682

CALCULATED PROPERTIES

• Acid pKa: 10.041552
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4223576
• LogD (pH = 7.4): 4.4213805
• Log P: 4.42237
• Molar Refractivity: 80.8128 cm^3
• Polarizability: 31.017267 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.064

Product Information

• Purity: 95%