1-(2,5-dimethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione

• ChemBase ID: 120256
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: c1(C(=O)CC(=O)c2c(ccc(c2)OC)OC)c(ccc(c1)C)O
• Canonical SMILES: COc1ccc(cc1C(=O)CC(=O)c1cc(C)ccc1O)OC
• InChI: InChI=1S/C18H18O5/c1-11-4-6-15(19)13(8-11)16(20)10-17(21)14-9-12(22-2)5-7-18(14)23-3/h4-9,19H,10H2,1-3H3
• InChIKey: YYLCGABXQUDTOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
• IUPAC Traditional name: 1-(2,5-dimethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
• Synonyms: 1-(2,5-dimethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione

Database IDs

• PubChem SID: 162214609
• PubChem CID: 50889200

CALCULATED PROPERTIES

• Acid pKa: 9.016516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7217424
• LogD (pH = 7.4): 3.7115052
• Log P: 3.7218745
• Molar Refractivity: 86.5705 cm^3
• Polarizability: 32.967808 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

InterBioScreen - BB_NC-2846

Tautomers