2-(4-octylcyclohexyl)-5-(4-pentoxyphenyl)pyridine

C30H45NO — CID 19859736

IUPAC2-(4-octylcyclohexyl)-5-(4-pentoxyphenyl)pyridine
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(OCCCCC)cc3)cn2)CC1
InChIInChI=1S/C30H45NO/c1-3-5-7-8-9-10-12-25-13-15-27(16-14-25)30-22-19-28(24-31-30)26-17-20-29(21-18-26)32-23-11-6-4-2/h17-22,24-25,27H,3-16,23H2,1-2H3
InChIKeyKPOKNJCYAWYFSJ-UHFFFAOYSA-N
MW435.70 g/mol
LogP9.34
Rot. Bonds14

About 2-(4-octylcyclohexyl)-5-(4-pentoxyphenyl)pyridine

2-(4-octylcyclohexyl)-5-(4-pentoxyphenyl)pyridine (PubChem CID 19859736) has the molecular formula C30H45NO and a molecular weight of 435.70 g/mol. Its IUPAC name is 2-(4-octylcyclohexyl)-5-(4-pentoxyphenyl)pyridine.

Molecular Properties

Compound Name2-(4-octylcyclohexyl)-5-(4-pentoxyphenyl)pyridine
PubChem CID19859736
Molecular FormulaC30H45NO
Molecular Weight435.70 g/mol
Exact Mass435.35
IUPAC Name2-(4-octylcyclohexyl)-5-(4-pentoxyphenyl)pyridine
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(OCCCCC)cc3)cn2)CC1
InChIInChI=1S/C30H45NO/c1-3-5-7-8-9-10-12-25-13-15-27(16-14-25)30-22-19-28(24-31-30)26-17-20-29(21-18-26)32-23-11-6-4-2/h17-22,24-25,27H,3-16,23H2,1-2H3
InChIKeyKPOKNJCYAWYFSJ-UHFFFAOYSA-N
XLogP9.34
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.70
LogP ≤ 59.34
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-[6-(4-pentylcyclohexyl)-3-pyridinyl]pyrimidine
CID 139603840
5-(4-ethylphenyl)-2-(4-heptylcyclohexyl)pyridine
CID 19859212
5-(4-hexylphenyl)-2-(4-octylcyclohexyl)pyridine
CID 19858862
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine
CID 160954662
2-(4-butylcyclohexyl)-5-(4-ethylphenyl)pyridine
CID 19859506
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617

Frequently Asked Questions

What is the IUPAC name of 2-(4-octylcyclohexyl)-5-(4-pentoxyphenyl)pyridine?
The IUPAC name of 2-(4-octylcyclohexyl)-5-(4-pentoxyphenyl)pyridine (CID 19859736) is 2-(4-octylcyclohexyl)-5-(4-pentoxyphenyl)pyridine.
What is the SMILES notation for 2-(4-octylcyclohexyl)-5-(4-pentoxyphenyl)pyridine?
The canonical SMILES for 2-(4-octylcyclohexyl)-5-(4-pentoxyphenyl)pyridine is CCCCCCCCC1CCC(c2ccc(-c3ccc(OCCCCC)cc3)cn2)CC1.
What is the InChIKey of 2-(4-octylcyclohexyl)-5-(4-pentoxyphenyl)pyridine?
The InChIKey is KPOKNJCYAWYFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO/c1-3-5-7-8-9-10-12-25-13-15-27(16-14-25)30-22-19-28(24-31-30)26-17-20-29(21-18-26)32-23-11-6-4-2/h17-22,24-25,27H,3-16,23H2,1-2H3.
What are the key properties of 2-(4-octylcyclohexyl)-5-(4-pentoxyphenyl)pyridine?
2-(4-octylcyclohexyl)-5-(4-pentoxyphenyl)pyridine has a molecular weight of 435.70 g/mol, XLogP of 9.34, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octylcyclohexyl)-5-(4-pentoxyphenyl)pyridine is sourced from PubChem (CID 19859736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).