methyl 4-{2-[4-(benzyloxy)phenoxy]ethoxy}benzoate

• ChemBase ID: 44122
• Molecular Formular: C23H22O5
• Molecular Mass: 378.41778
• Monoisotopic Mass: 378.1467238
• SMILES: C(=O)(c1ccc(cc1)OCCOc1ccc(OCc2ccccc2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)OCCOc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C23H22O5/c1-25-23(24)19-7-9-20(10-8-19)26-15-16-27-21-11-13-22(14-12-21)28-17-18-5-3-2-4-6-18/h2-14H,15-17H2,1H3
• InChIKey: VNVHQDMCBBLSOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{2-[4-(benzyloxy)phenoxy]ethoxy}benzoate
• IUPAC Traditional name: methyl 4-{2-[4-(benzyloxy)phenoxy]ethoxy}benzoate
• Synonyms: Methyl 4-{2-[4-(benzyloxy)phenoxy]-ethoxy}benzenecarboxylate; methyl 4-{2-[4-(benzyloxy)phenoxy]ethoxy}benzenecarboxylate; Methyl 4-{2-[4-(benzyloxy)phenoxy]ethoxy}benzoate

Database IDs

• CAS Number: 937602-33-0
• MDL Number: MFCD08689801
• PubChem SID: 162048885
• PubChem CID: 18526220

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.029903
• LogD (pH = 7.4): 5.029903
• Log P: 5.029903
• Molar Refractivity: 106.1745 cm^3
• Polarizability: 41.482334 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 163 - 165 °C; 163-165°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%