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

• ChemBase ID: 191129
• Molecular Formular: C21H21BrO6
• Molecular Mass: 449.29184
• Monoisotopic Mass: 448.05215039
• SMILES: c1(c2c(oc1C)cc(c(c2)OCc1cc(OC)ccc1)Br)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OCc1cccc(c1)OC)c(c2)Br
• InChI: InChI=1S/C21H21BrO6/c1-13-20(21(23)26-8-7-24-2)16-10-19(17(22)11-18(16)28-13)27-12-14-5-4-6-15(9-14)25-3/h4-6,9-11H,7-8,12H2,1-3H3
• InChIKey: SLKILTNEHFLVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247039
• PubChem CID: 1577402

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4663153
• LogD (pH = 7.4): 4.4663153
• Log P: 4.4663153
• Molar Refractivity: 108.2794 cm^3
• Polarizability: 42.680424 Å^3
• Polar Surface Area: 67.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds