1-phenoxy-4-[2-(4-phenoxyphenyl)ethynyl]benzene

• ChemBase ID: 76483
• Molecular Formular: C26H18O2
• Molecular Mass: 362.41992
• Monoisotopic Mass: 362.13067982
• SMILES: O(c1ccc(cc1)C#Cc1ccc(cc1)Oc1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)Oc1ccc(cc1)C#Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C26H18O2/c1-3-7-23(8-4-1)27-25-17-13-21(14-18-25)11-12-22-15-19-26(20-16-22)28-24-9-5-2-6-10-24/h1-10,13-20H
• InChIKey: ZQKSNWIXFGRPEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenoxy-4-[2-(4-phenoxyphenyl)ethynyl]benzene
• IUPAC Traditional name: 1-phenoxy-4-[2-(4-phenoxyphenyl)ethynyl]benzene
• Synonyms: Bis(4-phenoxyphenyl)acetylene

Database IDs

• CAS Number: 77384-56-6
• MDL Number: MFCD00350589
• PubChem SID: 162041387
• PubChem CID: 2179841

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.0948896
• LogD (pH = 7.4): 7.0948896
• Log P: 7.0948896
• Molar Refractivity: 106.3762 cm^3
• Polarizability: 43.23397 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 167-169°C