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

• ChemBase ID: 43927
• Molecular Formular: C24H24O4
• Molecular Mass: 376.44496
• Monoisotopic Mass: 376.16745925
• SMILES: c1(C(=O)C)cc(OCCCOc2ccc(OCc3ccccc3)cc2)ccc1
• Canonical SMILES: CC(=O)c1cccc(c1)OCCCOc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C24H24O4/c1-19(25)21-9-5-10-24(17-21)27-16-6-15-26-22-11-13-23(14-12-22)28-18-20-7-3-2-4-8-20/h2-5,7-14,17H,6,15-16,18H2,1H3
• InChIKey: DZBMFXXUQRGTRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08689785
• PubChem SID: 162048690
• PubChem CID: 18526196

CALCULATED PROPERTIES

• Acid pKa: 15.953495
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6440334
• LogD (pH = 7.4): 4.6440334
• Log P: 4.6440334
• Molar Refractivity: 109.4174 cm^3
• Polarizability: 42.650555 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

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

Product Information

• Purity: >95%