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

• ChemBase ID: 165550
• Molecular Formular: C20H20O4
• Molecular Mass: 324.3704
• Monoisotopic Mass: 324.13615912
• SMILES: c1cccc2c1c(c(o2)C(CCC)OC)C(=O)c1ccc(cc1)O
• Canonical SMILES: CCCC(c1oc2c(c1C(=O)c1ccc(cc1)O)cccc2)OC
• InChI: InChI=1S/C20H20O4/c1-3-6-17(23-2)20-18(15-7-4-5-8-16(15)24-20)19(22)13-9-11-14(21)12-10-13/h4-5,7-12,17,21H,3,6H2,1-2H3
• InChIKey: PTBKCIBTSCQQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-methoxybutyl)-1-benzofuran-3-carbonyl]phenol
• IUPAC Traditional name: 4-[2-(1-methoxybutyl)-1-benzofuran-3-carbonyl]phenol
• Synonyms: [2-[(1RS)-1-Methoxybutyl]benzofuran-3-yl]-4-hydroxy-methanone; De(diethylaminoethyl-5-iodo)-1-methoxy Amiodarone

Database IDs

• PubChem SID: 162259683
• PubChem CID: 71315262

CALCULATED PROPERTIES

• Acid pKa: 7.7874413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.465381
• LogD (pH = 7.4): 4.3196225
• Log P: 4.467601
• Molar Refractivity: 92.4439 cm^3
• Polarizability: 36.86922 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Semi-Solid

DETAILS

Toronto Research Chemicals - D228485

Amiodarone (A632950) derivative.