2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine

C18H19NO — CID 19983985

IUPAC2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine
SMILESCCCCOc1ccc(C#Cc2ccc(C)cn2)cc1
InChIInChI=1S/C18H19NO/c1-3-4-13-20-18-11-7-16(8-12-18)6-10-17-9-5-15(2)14-19-17/h5,7-9,11-12,14H,3-4,13H2,1-2H3
InChIKeyAXIPXUNKMZBIRB-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.97
Rot. Bonds4

About 2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine

2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine (PubChem CID 19983985) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine.

Molecular Properties

Compound Name2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine
PubChem CID19983985
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine
SMILESCCCCOc1ccc(C#Cc2ccc(C)cn2)cc1
InChIInChI=1S/C18H19NO/c1-3-4-13-20-18-11-7-16(8-12-18)6-10-17-9-5-15(2)14-19-17/h5,7-9,11-12,14H,3-4,13H2,1-2H3
InChIKeyAXIPXUNKMZBIRB-UHFFFAOYSA-N
XLogP3.97
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.97
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

2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235
2-[2-(4-butylphenyl)ethynyl]-5-methylpyridine
CID 19983934
5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine
CID 19984218
4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile
CID 58721256
2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine
CID 19985091
2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine
CID 19984473
5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine
CID 19983962
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
3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine
CID 19984891
3-[2-(4-butoxyphenyl)ethynyl]-6-chloropyridazine
CID 19984855
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine
CID 19984898

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine?
The IUPAC name of 2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine (CID 19983985) is 2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine.
What is the SMILES notation for 2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine?
The canonical SMILES for 2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine is CCCCOc1ccc(C#Cc2ccc(C)cn2)cc1.
What is the InChIKey of 2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine?
The InChIKey is AXIPXUNKMZBIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-3-4-13-20-18-11-7-16(8-12-18)6-10-17-9-5-15(2)14-19-17/h5,7-9,11-12,14H,3-4,13H2,1-2H3.
What are the key properties of 2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine?
2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine has a molecular weight of 265.36 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine is sourced from PubChem (CID 19983985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).