2-[2-(4-butoxyphenyl)ethynyl]-5-heptylpyridine

• ChemBase ID: 182508
• Molecular Formular: C24H31NO
• Molecular Mass: 349.50904
• Monoisotopic Mass: 349.24056462
• SMILES: C(#Cc1ccc(cc1)OCCCC)c1ncc(cc1)CCCCCCC
• Canonical SMILES: CCCCCCCc1ccc(nc1)C#Cc1ccc(cc1)OCCCC
• InChI: InChI=1S/C24H31NO/c1-3-5-7-8-9-10-22-12-16-23(25-20-22)15-11-21-13-17-24(18-14-21)26-19-6-4-2/h12-14,16-18,20H,3-10,19H2,1-2H3
• InChIKey: ZZFGLGWAKYYWSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-butoxyphenyl)ethynyl]-5-heptylpyridine
• IUPAC Traditional name: 2-[2-(4-butoxyphenyl)ethynyl]-5-heptylpyridine

Database IDs

• PubChem SID: 164238418
• PubChem CID: 1753737

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.606511
• LogD (pH = 7.4): 7.6095157
• Log P: 7.6095543
• Molar Refractivity: 104.3497 cm^3
• Polarizability: 42.509968 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds