2-[4-[2-(3-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyridine

C27H39NO — CID 57108551

IUPAC2-[4-[2-(3-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyridine
SMILESCCCCCC1CCCC(CCc2ccc(-c3ccc(OCCC)cn3)cc2)C1
InChIInChI=1S/C27H39NO/c1-3-5-6-8-23-9-7-10-24(20-23)12-11-22-13-15-25(16-14-22)27-18-17-26(21-28-27)29-19-4-2/h13-18,21,23-24H,3-12,19-20H2,1-2H3
InChIKeyPIIMTKGKKCPCPB-UHFFFAOYSA-N
MW393.62 g/mol
LogP7.86
Rot. Bonds11

About 2-[4-[2-(3-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyridine

2-[4-[2-(3-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyridine (PubChem CID 57108551) has the molecular formula C27H39NO and a molecular weight of 393.62 g/mol. Its IUPAC name is 2-[4-[2-(3-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyridine.

Molecular Properties

Compound Name2-[4-[2-(3-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyridine
PubChem CID57108551
Molecular FormulaC27H39NO
Molecular Weight393.62 g/mol
Exact Mass393.30
IUPAC Name2-[4-[2-(3-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyridine
SMILESCCCCCC1CCCC(CCc2ccc(-c3ccc(OCCC)cn3)cc2)C1
InChIInChI=1S/C27H39NO/c1-3-5-6-8-23-9-7-10-24(20-23)12-11-22-13-15-25(16-14-22)27-18-17-26(21-28-27)29-19-4-2/h13-18,21,23-24H,3-12,19-20H2,1-2H3
InChIKeyPIIMTKGKKCPCPB-UHFFFAOYSA-N
XLogP7.86
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 57.86
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

5-heptoxy-2-[4-[2-(3-pentylcyclohexyl)ethyl]phenyl]pyridine
CID 57010066
5-butoxy-2-[4-[2-(3-butylcyclohexyl)ethyl]phenyl]pyridine
CID 57318310
2-[4-[2-(3-butylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine
CID 57214361
5-butoxy-2-[4-[2-(3-propylcyclohexyl)ethyl]phenyl]pyridine
CID 57294113
5-ethoxy-2-[4-[2-(3-heptylcyclohexyl)ethyl]phenyl]pyridine
CID 57266232
2-[4-[2-(3-ethylcyclohexyl)ethyl]phenyl]-5-propoxypyridine
CID 57309643
5-[2-(3-butylcyclohexyl)ethyl]-2-(4-propoxyphenyl)pyridine
CID 57116786
5-[2-(3-butylcyclohexyl)ethyl]-2-(4-pentoxyphenyl)pyridine
CID 57192767
2-(4-butoxyphenyl)-5-[2-(3-butylcyclohexyl)ethyl]pyridine
CID 57162610
2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine
CID 18609110
5-heptyl-2-[4-[2-(3-heptylcyclohexyl)ethyl]phenyl]pyridine
CID 57153394
5-ethyl-2-[4-[2-(3-heptylcyclohexyl)ethyl]phenyl]pyridine
CID 57065381

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyridine?
The IUPAC name of 2-[4-[2-(3-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyridine (CID 57108551) is 2-[4-[2-(3-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyridine.
What is the SMILES notation for 2-[4-[2-(3-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyridine?
The canonical SMILES for 2-[4-[2-(3-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyridine is CCCCCC1CCCC(CCc2ccc(-c3ccc(OCCC)cn3)cc2)C1.
What is the InChIKey of 2-[4-[2-(3-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyridine?
The InChIKey is PIIMTKGKKCPCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO/c1-3-5-6-8-23-9-7-10-24(20-23)12-11-22-13-15-25(16-14-22)27-18-17-26(21-28-27)29-19-4-2/h13-18,21,23-24H,3-12,19-20H2,1-2H3.
What are the key properties of 2-[4-[2-(3-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyridine?
2-[4-[2-(3-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyridine has a molecular weight of 393.62 g/mol, XLogP of 7.86, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyridine is sourced from PubChem (CID 57108551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).