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

• ChemBase ID: 186558
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: c1(C(=O)CC(=O)c2ccc(cc2)OC)c(cc(cc1)C)O
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C17H16O4/c1-11-3-8-14(16(19)9-11)17(20)10-15(18)12-4-6-13(21-2)7-5-12/h3-9,19H,10H2,1-2H3
• InChIKey: FDSWLEMPCDVWNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242468
• PubChem CID: 2847953

CALCULATED PROPERTIES

• Acid pKa: 9.450461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.879497
• LogD (pH = 7.4): 3.8757024
• Log P: 3.8795457
• Molar Refractivity: 80.1073 cm^3
• Polarizability: 30.438028 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Keto-Enol
• Classification: Derivatives & analogs of Natural Compounds