1-(3-{2-[4-(benzyloxy)phenoxy]ethoxy}phenyl)ethan-1-one

• ChemBase ID: 43902
• Molecular Formular: C23H22O4
• Molecular Mass: 362.41838
• Monoisotopic Mass: 362.15180918
• SMILES: c1(C(=O)C)cc(OCCOc2ccc(OCc3ccccc3)cc2)ccc1
• Canonical SMILES: CC(=O)c1cccc(c1)OCCOc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C23H22O4/c1-18(24)20-8-5-9-23(16-20)26-15-14-25-21-10-12-22(13-11-21)27-17-19-6-3-2-4-7-19/h2-13,16H,14-15,17H2,1H3
• InChIKey: QHNZKDDSQRNEFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{2-[4-(benzyloxy)phenoxy]ethoxy}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-{2-[4-(benzyloxy)phenoxy]ethoxy}phenyl)ethanone
• Synonyms: 1-(3-{2-[4-(benzyloxy)phenoxy]ethoxy}phenyl)-1-ethanone; 1-(3-{2-[4-(Benzyloxy)phenoxy]ethoxy}-phenyl)-1-ethanone; 1-(3-{2-[4-(Benzyloxy)phenoxy]ethoxy}phenyl)-1-ethanone; 3'-{2-[4-(Benzyloxy)phenoxy]ethoxy}acetophenone

Database IDs

• MDL Number: MFCD08689766
• PubChem SID: 162048665
• PubChem CID: 18526179

CALCULATED PROPERTIES

• Acid pKa: 15.952598
• 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: 40.806217 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

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

Product Information

• Purity: >95%