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

• ChemBase ID: 191189
• Molecular Formular: C22H22O6
• Molecular Mass: 382.40648
• Monoisotopic Mass: 382.14163842
• SMILES: c1(c(oc2c1cc(OCC(=O)OC(C)C)cc2)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(oc2c1cc(OCC(=O)OC(C)C)cc2)c1ccccc1
• InChI: InChI=1S/C22H22O6/c1-4-25-22(24)20-17-12-16(26-13-19(23)27-14(2)3)10-11-18(17)28-21(20)15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3
• InChIKey: WLTQEVTUMKMMJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247099
• PubChem CID: 1325144

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2994695
• LogD (pH = 7.4): 4.2994695
• Log P: 4.2994695
• Molar Refractivity: 103.171 cm^3
• Polarizability: 42.582752 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds