2-(propan-2-yloxy)ethyl 4-(oxiran-2-ylmethoxy)benzoate

• ChemBase ID: 171852
• Molecular Formular: C15H20O5
• Molecular Mass: 280.3163
• Monoisotopic Mass: 280.13107374
• SMILES: c1cc(ccc1C(=O)OCCOC(C)C)OCC1CO1
• Canonical SMILES: CC(OCCOC(=O)c1ccc(cc1)OCC1OC1)C
• InChI: InChI=1S/C15H20O5/c1-11(2)17-7-8-18-15(16)12-3-5-13(6-4-12)19-9-14-10-20-14/h3-6,11,14H,7-10H2,1-2H3
• InChIKey: WIXOVOWSUCEDGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)ethyl 4-(oxiran-2-ylmethoxy)benzoate
• IUPAC Traditional name: 2-isopropoxyethyl 4-(oxiran-2-ylmethoxy)benzoate
• Synonyms: 2-Isopropoxyethyl 4-(2,3-Epoxypropoxy)benzoate

Database IDs

• PubChem SID: 164227762
• PubChem CID: 71749585

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3867257
• LogD (pH = 7.4): 2.3867257
• Log P: 2.3867257
• Molar Refractivity: 73.5021 cm^3
• Polarizability: 29.000519 Å^3
• Polar Surface Area: 57.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I823350

Bisoprolol (B510500) intermediate.