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

• ChemBase ID: 43928
• Molecular Formular: C24H24O4
• Molecular Mass: 376.44496
• Monoisotopic Mass: 376.16745925
• SMILES: C(=O)(c1ccc(cc1)OCCCOc1ccc(OCc2ccccc2)cc1)C
• Canonical SMILES: CC(=O)c1ccc(cc1)OCCCOc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C24H24O4/c1-19(25)21-8-10-22(11-9-21)26-16-5-17-27-23-12-14-24(15-13-23)28-18-20-6-3-2-4-7-20/h2-4,6-15H,5,16-18H2,1H3
• InChIKey: BBGXSLZJTXHEAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 937602-11-4
• MDL Number: MFCD08689786
• PubChem SID: 162048691
• PubChem CID: 18526197

CALCULATED PROPERTIES

• Acid pKa: 16.27594
• 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: 42.649933 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78 °C; 76-78°C

Safety Information

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

Product Information

• Purity: >95%