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

• ChemBase ID: 190955
• Molecular Formular: C22H21BrO5
• Molecular Mass: 445.30314
• Monoisotopic Mass: 444.05723577
• SMILES: c1(c2c(oc1C)cc(c(c2)OCc1ccc(C=C)cc1)Br)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OCc1ccc(cc1)C=C)c(c2)Br
• InChI: InChI=1S/C22H21BrO5/c1-4-15-5-7-16(8-6-15)13-27-20-11-17-19(12-18(20)23)28-14(2)21(17)22(24)26-10-9-25-3/h4-8,11-12H,1,9-10,13H2,2-3H3
• InChIKey: LCMXTLABWRPPQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246865
• PubChem CID: 1761834

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3606887
• LogD (pH = 7.4): 5.3606887
• Log P: 5.3606887
• Molar Refractivity: 111.5025 cm^3
• Polarizability: 43.613976 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds