methyl 2-methyl-5-[2-oxo-2-(propan-2-yloxy)ethoxy]-1-benzofuran-3-carboxylate

• ChemBase ID: 191245
• Molecular Formular: C16H18O6
• Molecular Mass: 306.31052
• Monoisotopic Mass: 306.1103383
• SMILES: c1(c(oc2c1cc(OCC(=O)OC(C)C)cc2)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)oc2c1cc(OCC(=O)OC(C)C)cc2
• InChI: InChI=1S/C16H18O6/c1-9(2)21-14(17)8-20-11-5-6-13-12(7-11)15(10(3)22-13)16(18)19-4/h5-7,9H,8H2,1-4H3
• InChIKey: RDKOVSJDNFPXFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-5-[2-oxo-2-(propan-2-yloxy)ethoxy]-1-benzofuran-3-carboxylate
• IUPAC Traditional name: methyl 5-(2-isopropoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164247155
• PubChem CID: 800876

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5749965
• LogD (pH = 7.4): 2.5749965
• Log P: 2.5749965
• Molar Refractivity: 78.5584 cm^3
• Polarizability: 31.571518 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds