5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine

C23H29NO — CID 19984218

IUPAC5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine
SMILESCCCCCCOc1ccc(C#Cc2ccc(CCCC)cn2)cc1
InChIInChI=1S/C23H29NO/c1-3-5-7-8-18-25-23-16-12-20(13-17-23)10-14-22-15-11-21(19-24-22)9-6-4-2/h11-13,15-17,19H,3-9,18H2,1-2H3
InChIKeyUJKONPYTTAFGLW-UHFFFAOYSA-N
MW335.49 g/mol
LogP5.78
Rot. Bonds9

About 5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine

5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine (PubChem CID 19984218) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is 5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine.

Molecular Properties

Compound Name5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine
PubChem CID19984218
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC Name5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine
SMILESCCCCCCOc1ccc(C#Cc2ccc(CCCC)cn2)cc1
InChIInChI=1S/C23H29NO/c1-3-5-7-8-18-25-23-16-12-20(13-17-23)10-14-22-15-11-21(19-24-22)9-6-4-2/h11-13,15-17,19H,3-9,18H2,1-2H3
InChIKeyUJKONPYTTAFGLW-UHFFFAOYSA-N
XLogP5.78
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 55.78
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

2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine
CID 19984473
5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine
CID 19983962
2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine
CID 19984964
2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine
CID 19985049
2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235
2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine
CID 19985091
5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine
CID 19984715
5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine
CID 19984898
4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile
CID 58721256
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-pentoxyphenyl)ethynyl]-5-pentylpyrimidine
CID 19985127
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine?
The IUPAC name of 5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine (CID 19984218) is 5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine.
What is the SMILES notation for 5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine?
The canonical SMILES for 5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine is CCCCCCOc1ccc(C#Cc2ccc(CCCC)cn2)cc1.
What is the InChIKey of 5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine?
The InChIKey is UJKONPYTTAFGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO/c1-3-5-7-8-18-25-23-16-12-20(13-17-23)10-14-22-15-11-21(19-24-22)9-6-4-2/h11-13,15-17,19H,3-9,18H2,1-2H3.
What are the key properties of 5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine?
5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine has a molecular weight of 335.49 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine is sourced from PubChem (CID 19984218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).