1-methoxy-4-[2-(4-methoxyphenyl)ethynyl]benzene

• ChemBase ID: 76481
• Molecular Formular: C16H14O2
• Molecular Mass: 238.28116
• Monoisotopic Mass: 238.09937969
• SMILES: O(c1ccc(cc1)C#Cc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)C#Cc1ccc(cc1)OC
• InChI: InChI=1S/C16H14O2/c1-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18-2)12-8-14/h5-12H,1-2H3
• InChIKey: YKUOFMNGWLZXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00025844
• PubChem SID: 162041385
• PubChem CID: 617234

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7789726
• LogD (pH = 7.4): 3.7789726
• Log P: 3.7789726
• Molar Refractivity: 66.821 cm^3
• Polarizability: 27.539604 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143°C