ethyl 6-bromo-5-[(3-methylbut-2-en-1-yl)oxy]-2-phenyl-1-benzofuran-3-carboxylate

• ChemBase ID: 190986
• Molecular Formular: C22H21BrO4
• Molecular Mass: 429.30374
• Monoisotopic Mass: 428.06232115
• SMILES: c1(c(oc2c1cc(c(c2)Br)OCC=C(C)C)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(oc2c1cc(OCC=C(C)C)c(c2)Br)c1ccccc1
• InChI: InChI=1S/C22H21BrO4/c1-4-25-22(24)20-16-12-19(26-11-10-14(2)3)17(23)13-18(16)27-21(20)15-8-6-5-7-9-15/h5-10,12-13H,4,11H2,1-3H3
• InChIKey: ZIIOUMIVSGXABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromo-5-[(3-methylbut-2-en-1-yl)oxy]-2-phenyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: ethyl 6-bromo-5-[(3-methylbut-2-en-1-yl)oxy]-2-phenyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164246896
• PubChem CID: 1761862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.032208
• LogD (pH = 7.4): 6.032208
• Log P: 6.032208
• Molar Refractivity: 109.8909 cm^3
• Polarizability: 44.23515 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds