5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine

C22H27NO — CID 19984898

IUPAC5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine
SMILESCCCCCCCCc1ccc(C#Cc2ccc(OC)cn2)cc1
InChIInChI=1S/C22H27NO/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)14-15-21-16-17-22(24-2)18-23-21/h10-13,16-18H,3-9H2,1-2H3
InChIKeyNOJIIDCEVOESCX-UHFFFAOYSA-N
MW321.46 g/mol
LogP5.39
Rot. Bonds8

About 5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine

5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine (PubChem CID 19984898) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine.

Molecular Properties

Compound Name5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine
PubChem CID19984898
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine
SMILESCCCCCCCCc1ccc(C#Cc2ccc(OC)cn2)cc1
InChIInChI=1S/C22H27NO/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)14-15-21-16-17-22(24-2)18-23-21/h10-13,16-18H,3-9H2,1-2H3
InChIKeyNOJIIDCEVOESCX-UHFFFAOYSA-N
XLogP5.39
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 55.39
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-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine
CID 19983962
2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine
CID 19984473
2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine
CID 19984964
2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine
CID 19985049
5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine
CID 19984715
1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 613607
5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine
CID 19984218
2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine
CID 19985091
2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235
2-[2-(4-butylphenyl)ethynyl]-5-methylpyridine
CID 19983934
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

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine?
The IUPAC name of 5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine (CID 19984898) is 5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine.
What is the SMILES notation for 5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine?
The canonical SMILES for 5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine is CCCCCCCCc1ccc(C#Cc2ccc(OC)cn2)cc1.
What is the InChIKey of 5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine?
The InChIKey is NOJIIDCEVOESCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)14-15-21-16-17-22(24-2)18-23-21/h10-13,16-18H,3-9H2,1-2H3.
What are the key properties of 5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine?
5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine has a molecular weight of 321.46 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine is sourced from PubChem (CID 19984898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).