2,6-diiodo-4-[2-(1-methoxybutyl)-1-benzofuran-3-carbonyl]phenol

• ChemBase ID: 166219
• Molecular Formular: C20H18I2O4
• Molecular Mass: 576.16346
• Monoisotopic Mass: 575.92945506
• SMILES: c1cccc2c1c(c(o2)C(CCC)OC)C(=O)c1cc(c(c(c1)I)O)I
• Canonical SMILES: CCCC(c1oc2c(c1C(=O)c1cc(I)c(c(c1)I)O)cccc2)OC
• InChI: InChI=1S/C20H18I2O4/c1-3-6-16(25-2)20-17(12-7-4-5-8-15(12)26-20)18(23)11-9-13(21)19(24)14(22)10-11/h4-5,7-10,16,24H,3,6H2,1-2H3
• InChIKey: GCYPEABHAAFBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diiodo-4-[2-(1-methoxybutyl)-1-benzofuran-3-carbonyl]phenol
• IUPAC Traditional name: 2,6-diiodo-4-[2-(1-methoxybutyl)-1-benzofuran-3-carbonyl]phenol
• Synonyms: [2-[(1RS)-1-Methoxybutyl]benzofuran-3-yl][4-hydroxy-3,5-diiodophenyl]methanone; Des-O-[2-(diethylamino)ethyl]-1-methoxy Amiodarone

Database IDs

• PubChem SID: 162260352
• PubChem CID: 71315630

CALCULATED PROPERTIES

• Acid pKa: 5.597056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.07324
• LogD (pH = 7.4): 4.7040668
• Log P: 6.32549
• Molar Refractivity: 119.1689 cm^3
• Polarizability: 47.135445 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Light Yellow Foam

DETAILS

Toronto Research Chemicals - D289200

Amiodarone (A632950) derivative.