1-(5-ethyl-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethan-1-one

• ChemBase ID: 183717
• Molecular Formular: C17H18O4
• Molecular Mass: 286.32242
• Monoisotopic Mass: 286.12050906
• SMILES: c1(C(=O)Cc2ccc(cc2)OC)c(cc(c(c1)CC)O)O
• Canonical SMILES: CCc1cc(C(=O)Cc2ccc(cc2)OC)c(cc1O)O
• InChI: InChI=1S/C17H18O4/c1-3-12-9-14(17(20)10-15(12)18)16(19)8-11-4-6-13(21-2)7-5-11/h4-7,9-10,18,20H,3,8H2,1-2H3
• InChIKey: GWWHYRTVXNSDII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethyl-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-ethyl-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone

Database IDs

• PubChem SID: 164239627
• PubChem CID: 764005

CALCULATED PROPERTIES

• Acid pKa: 8.125829
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2074013
• LogD (pH = 7.4): 4.134131
• Log P: 4.208421
• Molar Refractivity: 81.2499 cm^3
• Polarizability: 30.987112 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds