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

C21H25NO — CID 19984964

IUPAC2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine
SMILESCCCCCCc1ccc(C#Cc2ccc(OCC)cc2)nc1
InChIInChI=1S/C21H25NO/c1-3-5-6-7-8-19-10-14-20(22-17-19)13-9-18-11-15-21(16-12-18)23-4-2/h10-12,14-17H,3-8H2,1-2H3
InChIKeyYCKXQHKLZKLWIM-UHFFFAOYSA-N
MW307.44 g/mol
LogP5.00
Rot. Bonds7

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

2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine (PubChem CID 19984964) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine
PubChem CID19984964
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine
SMILESCCCCCCc1ccc(C#Cc2ccc(OCC)cc2)nc1
InChIInChI=1S/C21H25NO/c1-3-5-6-7-8-19-10-14-20(22-17-19)13-9-18-11-15-21(16-12-18)23-4-2/h10-12,14-17H,3-8H2,1-2H3
InChIKeyYCKXQHKLZKLWIM-UHFFFAOYSA-N
XLogP5.00
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.44
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine
CID 19984218
2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine
CID 19985049
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
5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine
CID 19984715
5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine
CID 19984898
5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine
CID 19983962
2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine
CID 19984473
2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235
2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine
CID 19985091
1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19424967
2-[2-(4-butylphenyl)ethynyl]-5-methylpyridine
CID 19983934
5-heptyl-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine
CID 19984996

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine?
The IUPAC name of 2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine (CID 19984964) is 2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine.
What is the SMILES notation for 2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine?
The canonical SMILES for 2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine is CCCCCCc1ccc(C#Cc2ccc(OCC)cc2)nc1.
What is the InChIKey of 2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine?
The InChIKey is YCKXQHKLZKLWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-3-5-6-7-8-19-10-14-20(22-17-19)13-9-18-11-15-21(16-12-18)23-4-2/h10-12,14-17H,3-8H2,1-2H3.
What are the key properties of 2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine?
2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine has a molecular weight of 307.44 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine is sourced from PubChem (CID 19984964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).