1-{3-[2-(3-acetylphenoxy)ethoxy]phenyl}ethan-1-one

• ChemBase ID: 263836
• Molecular Formular: C18H18O4
• Molecular Mass: 298.33312
• Monoisotopic Mass: 298.12050906
• SMILES: c1(C(=O)C)cc(OCCOc2cc(C(=O)C)ccc2)ccc1
• Canonical SMILES: CC(=O)c1cccc(c1)OCCOc1cccc(c1)C(=O)C
• InChI: InChI=1S/C18H18O4/c1-13(19)15-5-3-7-17(11-15)21-9-10-22-18-8-4-6-16(12-18)14(2)20/h3-8,11-12H,9-10H2,1-2H3
• InChIKey: QTKKYMGLXBOHTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(3-acetylphenoxy)ethoxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[2-(3-acetylphenoxy)ethoxy]phenyl}ethanone
• Synonyms: 1-{3-[2-(3-acetylphenoxy)ethoxy]phenyl}ethan-1-one

Database IDs

• MDL Number: MFCD13196178
• PubChem SID: 164319746
• PubChem CID: 15541284

CALCULATED PROPERTIES

• Acid pKa: 15.651567
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5749192
• LogD (pH = 7.4): 2.5749192
• Log P: 2.5749192
• Molar Refractivity: 83.879 cm^3
• Polarizability: 32.42597 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 3.308

Product Information

• Purity: 95%