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

C24H31NO — CID 19984473

IUPAC2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine
SMILESCCCCCCCOc1ccc(C#Cc2ccc(CCCC)cc2)nc1
InChIInChI=1S/C24H31NO/c1-3-5-7-8-9-19-26-24-18-17-23(25-20-24)16-15-22-13-11-21(12-14-22)10-6-4-2/h11-14,17-18,20H,3-10,19H2,1-2H3
InChIKeyYCBIHUBXGZDWSJ-UHFFFAOYSA-N
MW349.52 g/mol
LogP6.17
Rot. Bonds10

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

2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine (PubChem CID 19984473) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is 2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine.

Molecular Properties

Compound Name2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine
PubChem CID19984473
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine
SMILESCCCCCCCOc1ccc(C#Cc2ccc(CCCC)cc2)nc1
InChIInChI=1S/C24H31NO/c1-3-5-7-8-9-19-26-24-18-17-23(25-20-24)16-15-22-13-11-21(12-14-22)10-6-4-2/h11-14,17-18,20H,3-10,19H2,1-2H3
InChIKeyYCBIHUBXGZDWSJ-UHFFFAOYSA-N
XLogP6.17
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 56.17
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
5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine
CID 19984218
2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine
CID 19985091
5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine
CID 19984898
2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235
2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine
CID 19985049
2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine
CID 19984964
5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine
CID 19984715
4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile
CID 58721256
2-[2-(4-butylphenyl)ethynyl]-5-methylpyridine
CID 19983934
2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene
CID 19912577
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine?
The IUPAC name of 2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine (CID 19984473) is 2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine.
What is the SMILES notation for 2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine?
The canonical SMILES for 2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine is CCCCCCCOc1ccc(C#Cc2ccc(CCCC)cc2)nc1.
What is the InChIKey of 2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine?
The InChIKey is YCBIHUBXGZDWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO/c1-3-5-7-8-9-19-26-24-18-17-23(25-20-24)16-15-22-13-11-21(12-14-22)10-6-4-2/h11-14,17-18,20H,3-10,19H2,1-2H3.
What are the key properties of 2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine?
2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine has a molecular weight of 349.52 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine is sourced from PubChem (CID 19984473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).