2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine

C23H29N — CID 19985049

IUPAC2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine
SMILESCCCCCCc1ccc(C#Cc2ccc(CCCC)cc2)nc1
InChIInChI=1S/C23H29N/c1-3-5-7-8-10-22-16-18-23(24-19-22)17-15-21-13-11-20(12-14-21)9-6-4-2/h11-14,16,18-19H,3-10H2,1-2H3
InChIKeyMGPNKGSOADHHCH-UHFFFAOYSA-N
MW319.49 g/mol
LogP5.95
Rot. Bonds8

About 2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine

2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine (PubChem CID 19985049) has the molecular formula C23H29N and a molecular weight of 319.49 g/mol. Its IUPAC name is 2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine.

Molecular Properties

Compound Name2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine
PubChem CID19985049
Molecular FormulaC23H29N
Molecular Weight319.49 g/mol
Exact Mass319.23
IUPAC Name2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine
SMILESCCCCCCc1ccc(C#Cc2ccc(CCCC)cc2)nc1
InChIInChI=1S/C23H29N/c1-3-5-7-8-10-22-16-18-23(24-19-22)17-15-21-13-11-20(12-14-21)9-6-4-2/h11-14,16,18-19H,3-10H2,1-2H3
InChIKeyMGPNKGSOADHHCH-UHFFFAOYSA-N
XLogP5.95
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 55.95
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

5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine
CID 19984715
5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine
CID 19984218
2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine
CID 19984964
5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine
CID 19984898
2-[2-(4-butylphenyl)ethynyl]-5-methylpyridine
CID 19983934
2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine
CID 19984473
5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine
CID 19983962
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
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-[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
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine?
The IUPAC name of 2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine (CID 19985049) is 2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine.
What is the SMILES notation for 2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine?
The canonical SMILES for 2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine is CCCCCCc1ccc(C#Cc2ccc(CCCC)cc2)nc1.
What is the InChIKey of 2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine?
The InChIKey is MGPNKGSOADHHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N/c1-3-5-7-8-10-22-16-18-23(24-19-22)17-15-21-13-11-20(12-14-21)9-6-4-2/h11-14,16,18-19H,3-10H2,1-2H3.
What are the key properties of 2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine?
2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine has a molecular weight of 319.49 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine is sourced from PubChem (CID 19985049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).