1-(5-ethyl-2,4-dihydroxyphenyl)-2-[4-(propan-2-yloxy)phenyl]ethan-1-one

• ChemBase ID: 182399
• Molecular Formular: C19H22O4
• Molecular Mass: 314.37558
• Monoisotopic Mass: 314.15180918
• SMILES: c1(C(=O)Cc2ccc(OC(C)C)cc2)c(cc(c(c1)CC)O)O
• Canonical SMILES: CCc1cc(C(=O)Cc2ccc(cc2)OC(C)C)c(cc1O)O
• InChI: InChI=1S/C19H22O4/c1-4-14-10-16(19(22)11-17(14)20)18(21)9-13-5-7-15(8-6-13)23-12(2)3/h5-8,10-12,20,22H,4,9H2,1-3H3
• InChIKey: XWEBYUISRDUKOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethyl-2,4-dihydroxyphenyl)-2-[4-(propan-2-yloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-(5-ethyl-2,4-dihydroxyphenyl)-2-(4-isopropoxyphenyl)ethanone

Database IDs

• PubChem SID: 164238309
• PubChem CID: 728423

CALCULATED PROPERTIES

• Acid pKa: 8.125829
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.9807844
• LogD (pH = 7.4): 4.9075136
• Log P: 4.9818044
• Molar Refractivity: 90.4173 cm^3
• Polarizability: 34.66871 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds