2-methoxyethyl 6-bromo-5-(4-methoxybenzoyloxy)-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 191204
• Molecular Formular: C21H19BrO7
• Molecular Mass: 463.27536
• Monoisotopic Mass: 462.03141495
• SMILES: c1(c2c(oc1C)cc(c(c2)OC(=O)c1ccc(cc1)OC)Br)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OC(=O)c1ccc(cc1)OC)c(c2)Br
• InChI: InChI=1S/C21H19BrO7/c1-12-19(21(24)27-9-8-25-2)15-10-18(16(22)11-17(15)28-12)29-20(23)13-4-6-14(26-3)7-5-13/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: YKLGRUISCFUCKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 6-bromo-5-(4-methoxybenzoyloxy)-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: 2-methoxyethyl 6-bromo-5-(4-methoxybenzoyloxy)-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164247114
• PubChem CID: 1762290

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.560949
• LogD (pH = 7.4): 4.560949
• Log P: 4.560949
• Molar Refractivity: 109.0065 cm^3
• Polarizability: 42.789352 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds