1-(2-hydroxy-5-methoxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione

• ChemBase ID: 187536
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: c1(C(=O)CC(=O)c2ccc(cc2)OC)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(=O)c1cc(OC)ccc1O
• InChI: InChI=1S/C17H16O5/c1-21-12-5-3-11(4-6-12)16(19)10-17(20)14-9-13(22-2)7-8-15(14)18/h3-9,18H,10H2,1-2H3
• InChIKey: XYNCIFPRLWJQBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-5-methoxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
• IUPAC Traditional name: 1-(2-hydroxy-5-methoxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione

Database IDs

• PubChem SID: 164243446
• PubChem CID: 768766

CALCULATED PROPERTIES

• Acid pKa: 9.181161
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2083626
• LogD (pH = 7.4): 3.2013295
• Log P: 3.208453
• Molar Refractivity: 81.5293 cm^3
• Polarizability: 31.20441 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Keto-Enol
• Classification: Rare Derivatives of Natural Compounds