1-(2-hydroxy-4-methylphenyl)-3-(3-methylphenyl)propane-1,3-dione

• ChemBase ID: 311223
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: c1(C(=O)CC(=O)c2cc(ccc2)C)c(cc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)CC(=O)c1cccc(c1)C
• InChI: InChI=1S/C17H16O3/c1-11-4-3-5-13(8-11)15(18)10-17(20)14-7-6-12(2)9-16(14)19/h3-9,19H,10H2,1-2H3
• InChIKey: FBZYHQIKJSWEER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-4-methylphenyl)-3-(3-methylphenyl)propane-1,3-dione
• IUPAC Traditional name: 1-(2-hydroxy-4-methylphenyl)-3-(3-methylphenyl)propane-1,3-dione
• Synonyms: 1-(2-hydroxy-4-methylphenyl)-3-(3-methylphenyl)propane-1,3-dione

Database IDs

• CAS Number: 420823-80-9
• MDL Number: MFCD20502991

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5505276
• LogD (pH = 7.4): 4.541918
• Log P: 4.550638
• Molar Refractivity: 78.6853 cm^3
• Polarizability: 29.68388 Å^3
• Polar Surface Area: 54.37 Å^2