4-(2-butyl-1-benzofuran-3-carbonyl)-2-iodophenol

• ChemBase ID: 165549
• Molecular Formular: C19H17IO3
• Molecular Mass: 420.24095
• Monoisotopic Mass: 420.0222424
• SMILES: c1cccc2c1c(c(o2)CCCC)C(=O)c1ccc(c(c1)I)O
• Canonical SMILES: CCCCc1oc2c(c1C(=O)c1ccc(c(c1)I)O)cccc2
• InChI: InChI=1S/C19H17IO3/c1-2-3-7-17-18(13-6-4-5-8-16(13)23-17)19(22)12-9-10-15(21)14(20)11-12/h4-6,8-11,21H,2-3,7H2,1H3
• InChIKey: SPJWRQCARFHMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-butyl-1-benzofuran-3-carbonyl)-2-iodophenol
• IUPAC Traditional name: 4-(2-butyl-1-benzofuran-3-carbonyl)-2-iodophenol
• Synonyms: (2-Butyl-3-benzofuranyl)(4-hydroxy-3-iodophenyl)methanone; L 6424; De(diethylaminoethyl-5-iodo) Amiodarone

Database IDs

• CAS Number: 147030-50-0
• PubChem SID: 162259682
• PubChem CID: 13455774

CALCULATED PROPERTIES

• Acid pKa: 6.695201
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.801672
• LogD (pH = 7.4): 5.061536
• Log P: 5.8283224
• Molar Refractivity: 99.6937 cm^3
• Polarizability: 39.23739 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D228480

An intermediate of Amiodarone (A632950).

REFERENCES

• Weir, S., et al.: J. Pharm. Sci., 74, 460 (1985)
• Ramanathan, R., et al.: Anal. Chem., 72, 1352 (1985)