2-(1-benzofuran-2-yl)-1-(5-butyl-2,4-dihydroxyphenyl)ethan-1-one

• ChemBase ID: 184850
• Molecular Formular: C20H20O4
• Molecular Mass: 324.3704
• Monoisotopic Mass: 324.13615912
• SMILES: c1(C(=O)Cc2oc3c(c2)cccc3)c(cc(c(c1)CCCC)O)O
• Canonical SMILES: CCCCc1cc(C(=O)Cc2cc3c(o2)cccc3)c(cc1O)O
• InChI: InChI=1S/C20H20O4/c1-2-3-6-13-10-16(19(23)12-17(13)21)18(22)11-15-9-14-7-4-5-8-20(14)24-15/h4-5,7-10,12,21,23H,2-3,6,11H2,1H3
• InChIKey: NITBHGQOAGFKPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)-1-(5-butyl-2,4-dihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-(1-benzofuran-2-yl)-1-(5-butyl-2,4-dihydroxyphenyl)ethanone

Database IDs

• PubChem SID: 164240760
• PubChem CID: 1585246

CALCULATED PROPERTIES

• Acid pKa: 8.10132
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.3332753
• LogD (pH = 7.4): 5.2560945
• Log P: 5.3343544
• Molar Refractivity: 92.7073 cm^3
• Polarizability: 36.533466 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds