1-(2-hydroxy-5-methylphenyl)-3-[2-(propan-2-yloxy)phenyl]propane-1,3-dione

• ChemBase ID: 120254
• Molecular Formular: C19H20O4
• Molecular Mass: 312.3597
• Monoisotopic Mass: 312.13615912
• SMILES: c1(C(=O)CC(=O)c2c(OC(C)C)cccc2)c(ccc(c1)C)O
• Canonical SMILES: CC(Oc1ccccc1C(=O)CC(=O)c1cc(C)ccc1O)C
• InChI: InChI=1S/C19H20O4/c1-12(2)23-19-7-5-4-6-14(19)17(21)11-18(22)15-10-13(3)8-9-16(15)20/h4-10,12,20H,11H2,1-3H3
• InChIKey: ZZIMWUHCLFWAHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-5-methylphenyl)-3-[2-(propan-2-yloxy)phenyl]propane-1,3-dione
• IUPAC Traditional name: 1-(2-hydroxy-5-methylphenyl)-3-(2-isopropoxyphenyl)propane-1,3-dione
• Synonyms: 1-(2-hydroxy-5-methylphenyl)-3-(2-isopropoxyphenyl)propane-1,3-dione

Database IDs

• PubChem SID: 162214607
• PubChem CID: 50889212

CALCULATED PROPERTIES

• Acid pKa: 9.240913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6528497
• LogD (pH = 7.4): 4.6467147
• Log P: 4.652929
• Molar Refractivity: 89.2747 cm^3
• Polarizability: 34.120735 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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