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

• ChemBase ID: 190996
• Molecular Formular: C22H22O6
• Molecular Mass: 382.40648
• Monoisotopic Mass: 382.14163842
• SMILES: c1(c(oc2c1cc(OCC(=O)c1ccc(cc1)OC)cc2)C)C(=O)OC(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)c(C(=O)OC(C)C)c(o2)C
• InChI: InChI=1S/C22H22O6/c1-13(2)27-22(24)21-14(3)28-20-10-9-17(11-18(20)21)26-12-19(23)15-5-7-16(25-4)8-6-15/h5-11,13H,12H2,1-4H3
• InChIKey: MUCGXQQMTFWCDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246906
• PubChem CID: 979588

CALCULATED PROPERTIES

• Acid pKa: 16.870327
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0256705
• LogD (pH = 7.4): 4.0256705
• Log P: 4.0256705
• Molar Refractivity: 104.0696 cm^3
• Polarizability: 41.10204 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds