5-butyl-2-[1-(4-octoxyphenyl)ethyl]pyridine

C25H37NO — CID 19859623

IUPAC5-butyl-2-[1-(4-octoxyphenyl)ethyl]pyridine
SMILESCCCCCCCCOc1ccc(C(C)c2ccc(CCCC)cn2)cc1
InChIInChI=1S/C25H37NO/c1-4-6-8-9-10-11-19-27-24-16-14-23(15-17-24)21(3)25-18-13-22(20-26-25)12-7-5-2/h13-18,20-21H,4-12,19H2,1-3H3
InChIKeyLLSQMDGBFKGEJK-UHFFFAOYSA-N
MW367.58 g/mol
LogP7.32
Rot. Bonds13

About 5-butyl-2-[1-(4-octoxyphenyl)ethyl]pyridine

5-butyl-2-[1-(4-octoxyphenyl)ethyl]pyridine (PubChem CID 19859623) has the molecular formula C25H37NO and a molecular weight of 367.58 g/mol. Its IUPAC name is 5-butyl-2-[1-(4-octoxyphenyl)ethyl]pyridine.

Molecular Properties

Compound Name5-butyl-2-[1-(4-octoxyphenyl)ethyl]pyridine
PubChem CID19859623
Molecular FormulaC25H37NO
Molecular Weight367.58 g/mol
Exact Mass367.29
IUPAC Name5-butyl-2-[1-(4-octoxyphenyl)ethyl]pyridine
SMILESCCCCCCCCOc1ccc(C(C)c2ccc(CCCC)cn2)cc1
InChIInChI=1S/C25H37NO/c1-4-6-8-9-10-11-19-27-24-16-14-23(15-17-24)21(3)25-18-13-22(20-26-25)12-7-5-2/h13-18,20-21H,4-12,19H2,1-3H3
InChIKeyLLSQMDGBFKGEJK-UHFFFAOYSA-N
XLogP7.32
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-heptoxyphenyl)ethyl]-5-octylpyridine
CID 19859021
2-[1-(4-heptoxyphenyl)ethyl]-5-heptylpyridine
CID 19858643
2-[1-(4-octoxyphenyl)ethyl]-5-pentylpyridine
CID 19859018
5-heptyl-2-[1-[4-(4-octoxyphenyl)phenyl]ethyl]pyridine
CID 19859422
2-[1-(4-pentoxyphenyl)ethyl]-5-propylpyridine
CID 19859674
2-[1-[4-(4-pentoxyphenyl)phenyl]ethyl]-5-pentylpyridine
CID 19859124
2-[1-[4-(4-heptoxyphenyl)phenyl]ethyl]-5-propylpyridine
CID 19858906
5-heptyl-2-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine
CID 19859414
2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine
CID 19858713
2-[1-(4-butoxyphenyl)ethyl]-5-ethylpyridine
CID 19858932
5-butyl-2-[1-(4-methoxyphenyl)ethyl]pyridine
CID 19858973
2-[1-(4-methoxyphenyl)ethyl]-5-pentylpyridine
CID 19858872

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[1-(4-octoxyphenyl)ethyl]pyridine?
The IUPAC name of 5-butyl-2-[1-(4-octoxyphenyl)ethyl]pyridine (CID 19859623) is 5-butyl-2-[1-(4-octoxyphenyl)ethyl]pyridine.
What is the SMILES notation for 5-butyl-2-[1-(4-octoxyphenyl)ethyl]pyridine?
The canonical SMILES for 5-butyl-2-[1-(4-octoxyphenyl)ethyl]pyridine is CCCCCCCCOc1ccc(C(C)c2ccc(CCCC)cn2)cc1.
What is the InChIKey of 5-butyl-2-[1-(4-octoxyphenyl)ethyl]pyridine?
The InChIKey is LLSQMDGBFKGEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO/c1-4-6-8-9-10-11-19-27-24-16-14-23(15-17-24)21(3)25-18-13-22(20-26-25)12-7-5-2/h13-18,20-21H,4-12,19H2,1-3H3.
What are the key properties of 5-butyl-2-[1-(4-octoxyphenyl)ethyl]pyridine?
5-butyl-2-[1-(4-octoxyphenyl)ethyl]pyridine has a molecular weight of 367.58 g/mol, XLogP of 7.32, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[1-(4-octoxyphenyl)ethyl]pyridine is sourced from PubChem (CID 19859623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).