1-(4-{2-[4-(benzyloxy)phenoxy]ethoxy}phenyl)ethan-1-one

• ChemBase ID: 43903
• Molecular Formular: C23H22O4
• Molecular Mass: 362.41838
• Monoisotopic Mass: 362.15180918
• SMILES: C(=O)(c1ccc(cc1)OCCOc1ccc(OCc2ccccc2)cc1)C
• Canonical SMILES: CC(=O)c1ccc(cc1)OCCOc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C23H22O4/c1-18(24)20-7-9-21(10-8-20)25-15-16-26-22-11-13-23(14-12-22)27-17-19-5-3-2-4-6-19/h2-14H,15-17H2,1H3
• InChIKey: KJIXZTJBQVHPPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-[4-(benzyloxy)phenoxy]ethoxy}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{2-[4-(benzyloxy)phenoxy]ethoxy}phenyl)ethanone
• Synonyms: 1-(4-{2-[4-(benzyloxy)phenoxy]ethoxy}phenyl)-1-ethanone; 1-(4-{2-[4-(Benzyloxy)phenoxy]ethoxy}phenyl)-1-ethanone; 4'-{2-[4-(benzyloxy)phenoxy]ethoxy}acetophenone; 1-(4-{2-[4-(Benzyloxy)phenoxy]ethoxy}-phenyl)-1-ethanone

Database IDs

• CAS Number: 937601-89-3
• MDL Number: MFCD08689767
• PubChem SID: 162048666
• PubChem CID: 18526180

CALCULATED PROPERTIES

• Acid pKa: 16.273409
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5840735
• LogD (pH = 7.4): 4.5840735
• Log P: 4.5840735
• Molar Refractivity: 104.552 cm^3
• Polarizability: 40.805603 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C; 170-172°C

Safety Information

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

Product Information

• Purity: >95%