2-methoxyethyl 6-bromo-5-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 191192
• Molecular Formular: C23H29BrO5
• Molecular Mass: 465.37736
• Monoisotopic Mass: 464.11983603
• SMILES: c1(c2c(oc1C)cc(c(c2)OC/C=C(\CCC=C(C)C)/C)Br)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OC/C=C(\CCC=C(C)C)/C)c(c2)Br
• InChI: InChI=1S/C23H29BrO5/c1-15(2)7-6-8-16(3)9-10-27-21-13-18-20(14-19(21)24)29-17(4)22(18)23(25)28-12-11-26-5/h7,9,13-14H,6,8,10-12H2,1-5H3/b16-9-
• InChIKey: OQIPGOHCKUCMEX-SXGWCWSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 6-bromo-5-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: 2-methoxyethyl 6-bromo-5-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164247102
• PubChem CID: 1769506

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.9204736
• LogD (pH = 7.4): 5.9204736
• Log P: 5.9204736
• Molar Refractivity: 120.1244 cm^3
• Polarizability: 46.594948 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds