2-(4-octylphenyl)-5-(4-pentoxybutoxy)pyridine

C28H43NO2 — CID 22445600

IUPAC2-(4-octylphenyl)-5-(4-pentoxybutoxy)pyridine
SMILESCCCCCCCCc1ccc(-c2ccc(OCCCCOCCCCC)cn2)cc1
InChIInChI=1S/C28H43NO2/c1-3-5-7-8-9-10-14-25-15-17-26(18-16-25)28-20-19-27(24-29-28)31-23-13-12-22-30-21-11-6-4-2/h15-20,24H,3-14,21-23H2,1-2H3
InChIKeyQGXGUAOXTRZWSR-UHFFFAOYSA-N
MW425.66 g/mol
LogP8.02
Rot. Bonds18

About 2-(4-octylphenyl)-5-(4-pentoxybutoxy)pyridine

2-(4-octylphenyl)-5-(4-pentoxybutoxy)pyridine (PubChem CID 22445600) has the molecular formula C28H43NO2 and a molecular weight of 425.66 g/mol. Its IUPAC name is 2-(4-octylphenyl)-5-(4-pentoxybutoxy)pyridine.

Molecular Properties

Compound Name2-(4-octylphenyl)-5-(4-pentoxybutoxy)pyridine
PubChem CID22445600
Molecular FormulaC28H43NO2
Molecular Weight425.66 g/mol
Exact Mass425.33
IUPAC Name2-(4-octylphenyl)-5-(4-pentoxybutoxy)pyridine
SMILESCCCCCCCCc1ccc(-c2ccc(OCCCCOCCCCC)cn2)cc1
InChIInChI=1S/C28H43NO2/c1-3-5-7-8-9-10-14-25-15-17-26(18-16-25)28-20-19-27(24-29-28)31-23-13-12-22-30-21-11-6-4-2/h15-20,24H,3-14,21-23H2,1-2H3
InChIKeyQGXGUAOXTRZWSR-UHFFFAOYSA-N
XLogP8.02
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.66
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(5-ethoxypentoxy)-2-(4-nonylphenyl)pyridine
CID 22445574
2-(4-heptylphenyl)-5-propoxypyridine
CID 19841888
5-(6-methoxyhexoxy)-2-(4-octylphenyl)pyridine
CID 22445595
5-(3-butoxypropyl)-2-(4-decoxyphenyl)pyridine
CID 19807965
5-(4-heptoxyphenyl)-2-(4-heptylphenyl)pyridine
CID 139601500
2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
CID 19841838
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
2-[4-(5-ethoxypentoxy)phenyl]-5-nonylpyridine
CID 22445582
2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine
CID 19842054
2-[4-(5-propoxypentyl)phenyl]-5-[(E)-undec-2-enoxy]pyridine
CID 19017193
5-[(E)-non-2-enoxy]-2-[4-(5-propoxypentyl)phenyl]pyridine
CID 19017124
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208

Frequently Asked Questions

What is the IUPAC name of 2-(4-octylphenyl)-5-(4-pentoxybutoxy)pyridine?
The IUPAC name of 2-(4-octylphenyl)-5-(4-pentoxybutoxy)pyridine (CID 22445600) is 2-(4-octylphenyl)-5-(4-pentoxybutoxy)pyridine.
What is the SMILES notation for 2-(4-octylphenyl)-5-(4-pentoxybutoxy)pyridine?
The canonical SMILES for 2-(4-octylphenyl)-5-(4-pentoxybutoxy)pyridine is CCCCCCCCc1ccc(-c2ccc(OCCCCOCCCCC)cn2)cc1.
What is the InChIKey of 2-(4-octylphenyl)-5-(4-pentoxybutoxy)pyridine?
The InChIKey is QGXGUAOXTRZWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO2/c1-3-5-7-8-9-10-14-25-15-17-26(18-16-25)28-20-19-27(24-29-28)31-23-13-12-22-30-21-11-6-4-2/h15-20,24H,3-14,21-23H2,1-2H3.
What are the key properties of 2-(4-octylphenyl)-5-(4-pentoxybutoxy)pyridine?
2-(4-octylphenyl)-5-(4-pentoxybutoxy)pyridine has a molecular weight of 425.66 g/mol, XLogP of 8.02, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octylphenyl)-5-(4-pentoxybutoxy)pyridine is sourced from PubChem (CID 22445600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).