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

• ChemBase ID: 191050
• Molecular Formular: C17H19BrO7
• Molecular Mass: 415.23256
• Monoisotopic Mass: 414.03141495
• SMILES: c1(c2c(oc1C)cc(c(c2)OC(C(=O)OC)C)Br)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OC(C(=O)OC)C)c(c2)Br
• InChI: InChI=1S/C17H19BrO7/c1-9-15(17(20)23-6-5-21-3)11-7-14(12(18)8-13(11)24-9)25-10(2)16(19)22-4/h7-8,10H,5-6H2,1-4H3
• InChIKey: VYCBXZLFZGWTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246960
• PubChem CID: 3831198

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.092155
• LogD (pH = 7.4): 3.092155
• Log P: 3.092155
• Molar Refractivity: 92.5512 cm^3
• Polarizability: 37.018112 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