2-methoxyethyl 6-bromo-5-[(4-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 190698
• Molecular Formular: C20H18BrFO5
• Molecular Mass: 437.2563232
• Monoisotopic Mass: 436.0321639
• SMILES: c1(c2c(oc1C)cc(c(c2)OCc1ccc(F)cc1)Br)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OCc1ccc(cc1)F)c(c2)Br
• InChI: InChI=1S/C20H18BrFO5/c1-12-19(20(23)25-8-7-24-2)15-9-18(16(21)10-17(15)27-12)26-11-13-3-5-14(22)6-4-13/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: GJSKERFOPKJCNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 6-bromo-5-[(4-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: 2-methoxyethyl 6-bromo-5-[(4-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164246608
• PubChem CID: 1636917

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7666883
• LogD (pH = 7.4): 4.7666883
• Log P: 4.7666883
• Molar Refractivity: 102.0326 cm^3
• Polarizability: 39.891026 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds