5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine

C24H31N — CID 19984715

IUPAC5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine
SMILESCCCCCCCCc1ccc(C#Cc2ccc(CCC)cc2)nc1
InChIInChI=1S/C24H31N/c1-3-5-6-7-8-9-11-23-17-19-24(25-20-23)18-16-22-14-12-21(10-4-2)13-15-22/h12-15,17,19-20H,3-11H2,1-2H3
InChIKeyYTSPVRAVNMPRAM-UHFFFAOYSA-N
MW333.52 g/mol
LogP6.34
Rot. Bonds9

About 5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine

5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine (PubChem CID 19984715) has the molecular formula C24H31N and a molecular weight of 333.52 g/mol. Its IUPAC name is 5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine.

Molecular Properties

Compound Name5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine
PubChem CID19984715
Molecular FormulaC24H31N
Molecular Weight333.52 g/mol
Exact Mass333.25
IUPAC Name5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine
SMILESCCCCCCCCc1ccc(C#Cc2ccc(CCC)cc2)nc1
InChIInChI=1S/C24H31N/c1-3-5-6-7-8-9-11-23-17-19-24(25-20-23)18-16-22-14-12-21(10-4-2)13-15-22/h12-15,17,19-20H,3-11H2,1-2H3
InChIKeyYTSPVRAVNMPRAM-UHFFFAOYSA-N
XLogP6.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine
CID 19985049
2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine
CID 19984964
5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine
CID 19984218
5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine
CID 19984898
5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine
CID 19983962
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
5-butyl-2-[2-(4-ethoxyphenyl)ethynyl]pyridine;2-[2-(4-ethoxyphenyl)ethynyl]-5-ethylpyridine;2-[2-(4-ethoxyphenyl)ethynyl]-5-heptylpyridine;2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine;2-[2-(4-ethoxyphenyl)ethynyl]-5-methylpyridine;2-[2-(4-ethoxyphenyl)ethynyl]-5-octylpyridine;2-[2-(4-ethoxyphenyl)ethynyl]-5-pentylpyridine;2-[2-(4-ethoxyphenyl)ethynyl]-5-propylpyridine
CID 173394270
2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine
CID 19984473
2-[2-(4-butylphenyl)ethynyl]-5-methylpyridine
CID 19983934
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]ethynyl]-5-pentylpyridine
CID 144975699
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935

Frequently Asked Questions

What is the IUPAC name of 5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine?
The IUPAC name of 5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine (CID 19984715) is 5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine.
What is the SMILES notation for 5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine?
The canonical SMILES for 5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine is CCCCCCCCc1ccc(C#Cc2ccc(CCC)cc2)nc1.
What is the InChIKey of 5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine?
The InChIKey is YTSPVRAVNMPRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N/c1-3-5-6-7-8-9-11-23-17-19-24(25-20-23)18-16-22-14-12-21(10-4-2)13-15-22/h12-15,17,19-20H,3-11H2,1-2H3.
What are the key properties of 5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine?
5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine has a molecular weight of 333.52 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine is sourced from PubChem (CID 19984715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).