2-[4-[2-(3-butylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine

C29H43NO — CID 57214361

IUPAC2-[4-[2-(3-butylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine
SMILESCCCCCCOc1ccc(-c2ccc(CCC3CCCC(CCCC)C3)cc2)nc1
InChIInChI=1S/C29H43NO/c1-3-5-7-8-21-31-28-19-20-29(30-23-28)27-17-15-24(16-18-27)13-14-26-12-9-11-25(22-26)10-6-4-2/h15-20,23,25-26H,3-14,21-22H2,1-2H3
InChIKeyQLFUXJKYKQPTIC-UHFFFAOYSA-N
MW421.67 g/mol
LogP8.64
Rot. Bonds13

About 2-[4-[2-(3-butylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine

2-[4-[2-(3-butylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine (PubChem CID 57214361) has the molecular formula C29H43NO and a molecular weight of 421.67 g/mol. Its IUPAC name is 2-[4-[2-(3-butylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine.

Molecular Properties

Compound Name2-[4-[2-(3-butylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine
PubChem CID57214361
Molecular FormulaC29H43NO
Molecular Weight421.67 g/mol
Exact Mass421.33
IUPAC Name2-[4-[2-(3-butylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine
SMILESCCCCCCOc1ccc(-c2ccc(CCC3CCCC(CCCC)C3)cc2)nc1
InChIInChI=1S/C29H43NO/c1-3-5-7-8-21-31-28-19-20-29(30-23-28)27-17-15-24(16-18-27)13-14-26-12-9-11-25(22-26)10-6-4-2/h15-20,23,25-26H,3-14,21-22H2,1-2H3
InChIKeyQLFUXJKYKQPTIC-UHFFFAOYSA-N
XLogP8.64
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 58.64
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-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyridine
CID 57108551
5-[2-(3-butylcyclohexyl)ethyl]-2-(4-pentoxyphenyl)pyridine
CID 57192767
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-butoxyphenyl)-5-[2-(3-butylcyclohexyl)ethyl]pyridine
CID 57162610
2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine
CID 18609110
5-[2-(3-butylcyclohexyl)ethyl]-2-(4-propoxyphenyl)pyridine
CID 57116786
2-[4-[2-(3-ethylcyclohexyl)ethyl]phenyl]-5-propoxypyridine
CID 57309643
5-pentoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyridine
CID 18635623
5-heptyl-2-[4-[2-(3-heptylcyclohexyl)ethyl]phenyl]pyridine
CID 57153394

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-butylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine?
The IUPAC name of 2-[4-[2-(3-butylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine (CID 57214361) is 2-[4-[2-(3-butylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine.
What is the SMILES notation for 2-[4-[2-(3-butylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine?
The canonical SMILES for 2-[4-[2-(3-butylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine is CCCCCCOc1ccc(-c2ccc(CCC3CCCC(CCCC)C3)cc2)nc1.
What is the InChIKey of 2-[4-[2-(3-butylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine?
The InChIKey is QLFUXJKYKQPTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO/c1-3-5-7-8-21-31-28-19-20-29(30-23-28)27-17-15-24(16-18-27)13-14-26-12-9-11-25(22-26)10-6-4-2/h15-20,23,25-26H,3-14,21-22H2,1-2H3.
What are the key properties of 2-[4-[2-(3-butylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine?
2-[4-[2-(3-butylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine has a molecular weight of 421.67 g/mol, XLogP of 8.64, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-butylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine is sourced from PubChem (CID 57214361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).