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

• ChemBase ID: 184823
• Molecular Formular: C22H24O4
• Molecular Mass: 352.42356
• Monoisotopic Mass: 352.16745925
• SMILES: c1(C(=O)Cc2oc3c(c2)cccc3)c(cc(c(c1)CCCCCC)O)O
• Canonical SMILES: CCCCCCc1cc(C(=O)Cc2cc3c(o2)cccc3)c(cc1O)O
• InChI: InChI=1S/C22H24O4/c1-2-3-4-5-8-15-12-18(21(25)14-19(15)23)20(24)13-17-11-16-9-6-7-10-22(16)26-17/h6-7,9-12,14,23,25H,2-5,8,13H2,1H3
• InChIKey: DACKMMBUBIBVNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240733
• PubChem CID: 1788053

CALCULATED PROPERTIES

• Acid pKa: 8.101278
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.2224126
• LogD (pH = 7.4): 6.145225
• Log P: 6.2234917
• Molar Refractivity: 101.9093 cm^3
• Polarizability: 40.22191 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds