4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenol

• ChemBase ID: 163306
• Molecular Formular: C19H16I2O3
• Molecular Mass: 546.13748
• Monoisotopic Mass: 545.91889037
• SMILES: c1ccc2c(c1)c(c(o2)CCCC)C(=O)c1cc(c(c(c1)I)O)I
• Canonical SMILES: CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)O)cccc2
• InChI: InChI=1S/C19H16I2O3/c1-2-3-7-16-17(12-6-4-5-8-15(12)24-16)18(22)11-9-13(20)19(23)14(21)10-11/h4-6,8-10,23H,2-3,7H2,1H3
• InChIKey: PNFMEGSMKIHDFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenol
• IUPAC Traditional name: 4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenol
• Synonyms: (2-Butyl-benzofuran-3-yl)-(4-hydroxy-3,5-diiodo-phenyl)-methanone; 2-Butyl-3-(3,5-diiodo-4-hydroxybenzoyl)benzofuran

Database IDs

• CAS Number: 1951-26-4
• PubChem SID: 162257441
• PubChem CID: 74769

CALCULATED PROPERTIES

• Acid pKa: 5.6060386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.508921
• LogD (pH = 7.4): 5.1413283
• Log P: 6.757267
• Molar Refractivity: 113.0562 cm^3
• Polarizability: 44.491016 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 142-144°C

Safety Information

• Storage Condition: Refrigerator

REFERENCES

• Stieger, H.R., et al.: Eur. J. Clin. Pharmacol, 55, 807 (2000)