2-[1-(4-octoxyphenyl)ethyl]-5-pentylpyridine

C26H39NO — CID 19859018

IUPAC2-[1-(4-octoxyphenyl)ethyl]-5-pentylpyridine
SMILESCCCCCCCCOc1ccc(C(C)c2ccc(CCCCC)cn2)cc1
InChIInChI=1S/C26H39NO/c1-4-6-8-9-10-12-20-28-25-17-15-24(16-18-25)22(3)26-19-14-23(21-27-26)13-11-7-5-2/h14-19,21-22H,4-13,20H2,1-3H3
InChIKeyHGJZXACNMWLCCS-UHFFFAOYSA-N
MW381.60 g/mol
LogP7.71
Rot. Bonds14

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

2-[1-(4-octoxyphenyl)ethyl]-5-pentylpyridine (PubChem CID 19859018) has the molecular formula C26H39NO and a molecular weight of 381.60 g/mol. Its IUPAC name is 2-[1-(4-octoxyphenyl)ethyl]-5-pentylpyridine.

Molecular Properties

Compound Name2-[1-(4-octoxyphenyl)ethyl]-5-pentylpyridine
PubChem CID19859018
Molecular FormulaC26H39NO
Molecular Weight381.60 g/mol
Exact Mass381.30
IUPAC Name2-[1-(4-octoxyphenyl)ethyl]-5-pentylpyridine
SMILESCCCCCCCCOc1ccc(C(C)c2ccc(CCCCC)cn2)cc1
InChIInChI=1S/C26H39NO/c1-4-6-8-9-10-12-20-28-25-17-15-24(16-18-25)22(3)26-19-14-23(21-27-26)13-11-7-5-2/h14-19,21-22H,4-13,20H2,1-3H3
InChIKeyHGJZXACNMWLCCS-UHFFFAOYSA-N
XLogP7.71
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 57.71
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
5-butyl-2-[1-(4-octoxyphenyl)ethyl]pyridine
CID 19859623
5-heptyl-2-[1-[4-(4-octoxyphenyl)phenyl]ethyl]pyridine
CID 19859422
2-[1-[4-(4-pentoxyphenyl)phenyl]ethyl]-5-pentylpyridine
CID 19859124
2-[1-(4-pentoxyphenyl)ethyl]-5-propylpyridine
CID 19859674
5-heptyl-2-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine
CID 19859414
2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine
CID 19858713
2-[1-[4-(4-heptoxyphenyl)phenyl]ethyl]-5-propylpyridine
CID 19858906
2-[1-(4-methoxyphenyl)ethyl]-5-pentylpyridine
CID 19858872
2-[1-(4-butoxyphenyl)ethyl]-5-ethylpyridine
CID 19858932
5-butyl-2-[1-(4-methoxyphenyl)ethyl]pyridine
CID 19858973

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-octoxyphenyl)ethyl]-5-pentylpyridine?
The IUPAC name of 2-[1-(4-octoxyphenyl)ethyl]-5-pentylpyridine (CID 19859018) is 2-[1-(4-octoxyphenyl)ethyl]-5-pentylpyridine.
What is the SMILES notation for 2-[1-(4-octoxyphenyl)ethyl]-5-pentylpyridine?
The canonical SMILES for 2-[1-(4-octoxyphenyl)ethyl]-5-pentylpyridine is CCCCCCCCOc1ccc(C(C)c2ccc(CCCCC)cn2)cc1.
What is the InChIKey of 2-[1-(4-octoxyphenyl)ethyl]-5-pentylpyridine?
The InChIKey is HGJZXACNMWLCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO/c1-4-6-8-9-10-12-20-28-25-17-15-24(16-18-25)22(3)26-19-14-23(21-27-26)13-11-7-5-2/h14-19,21-22H,4-13,20H2,1-3H3.
What are the key properties of 2-[1-(4-octoxyphenyl)ethyl]-5-pentylpyridine?
2-[1-(4-octoxyphenyl)ethyl]-5-pentylpyridine has a molecular weight of 381.60 g/mol, XLogP of 7.71, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-octoxyphenyl)ethyl]-5-pentylpyridine is sourced from PubChem (CID 19859018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).