1-(2,4-dihydroxyphenyl)-2-[4-(propan-2-yloxy)phenyl]ethan-1-one

• ChemBase ID: 184293
• Molecular Formular: C17H18O4
• Molecular Mass: 286.32242
• Monoisotopic Mass: 286.12050906
• SMILES: c1(C(=O)Cc2ccc(OC(C)C)cc2)c(cc(cc1)O)O
• Canonical SMILES: CC(Oc1ccc(cc1)CC(=O)c1ccc(cc1O)O)C
• InChI: InChI=1S/C17H18O4/c1-11(2)21-14-6-3-12(4-7-14)9-16(19)15-8-5-13(18)10-17(15)20/h3-8,10-11,18,20H,9H2,1-2H3
• InChIKey: ZCSDOIJUIWYSSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxyphenyl)-2-[4-(propan-2-yloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxyphenyl)-2-(4-isopropoxyphenyl)ethanone

Database IDs

• PubChem SID: 164240203
• PubChem CID: 765925

CALCULATED PROPERTIES

• Acid pKa: 7.8743796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0219965
• LogD (pH = 7.4): 3.8991492
• Log P: 4.023814
• Molar Refractivity: 80.7751 cm^3
• Polarizability: 31.063807 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds