methyl 5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 191248
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(c(oc2c1cc(OCC(=O)c1ccc(cc1)OC)cc2)C)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)c(C(=O)OC)c(o2)C
• InChI: InChI=1S/C20H18O6/c1-12-19(20(22)24-3)16-10-15(8-9-18(16)26-12)25-11-17(21)13-4-6-14(23-2)7-5-13/h4-10H,11H2,1-3H3
• InChIKey: KEDVTFJZRUKPAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: methyl 5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164247158
• PubChem CID: 992053

CALCULATED PROPERTIES

• Acid pKa: 16.870327
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2522874
• LogD (pH = 7.4): 3.2522874
• Log P: 3.2522874
• Molar Refractivity: 94.9022 cm^3
• Polarizability: 37.423023 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