[4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate

C29H41NO2 — CID 54344076

IUPAC[4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate
SMILESCCCCCCCCc1ccc(-c2ccc(OC(=O)C3CCC(CCC)CC3)cc2)nc1
InChIInChI=1S/C29H41NO2/c1-3-5-6-7-8-9-11-24-14-21-28(30-22-24)25-17-19-27(20-18-25)32-29(31)26-15-12-23(10-4-2)13-16-26/h14,17-23,26H,3-13,15-16H2,1-2H3
InChIKeyUBAWOOZLIYVYMR-UHFFFAOYSA-N
MW435.65 g/mol
LogP8.16
Rot. Bonds12

About [4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate

[4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate (PubChem CID 54344076) has the molecular formula C29H41NO2 and a molecular weight of 435.65 g/mol. Its IUPAC name is [4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate
PubChem CID54344076
Molecular FormulaC29H41NO2
Molecular Weight435.65 g/mol
Exact Mass435.31
IUPAC Name[4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate
SMILESCCCCCCCCc1ccc(-c2ccc(OC(=O)C3CCC(CCC)CC3)cc2)nc1
InChIInChI=1S/C29H41NO2/c1-3-5-6-7-8-9-11-24-14-21-28(30-22-24)25-17-19-27(20-18-25)32-29(31)26-15-12-23(10-4-2)13-16-26/h14,17-23,26H,3-13,15-16H2,1-2H3
InChIKeyUBAWOOZLIYVYMR-UHFFFAOYSA-N
XLogP8.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.65
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-ethyl-2-pyridinyl)phenyl] 4-octylcyclohexane-1-carboxylate
CID 54431221
[4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644589
2-[4-(11-cyclopropylundecoxy)phenyl]-5-octylpyridine
CID 14474661
5-heptyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424950
5-decyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424953
5-hexyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424949
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
[4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
CID 18644538
5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine
CID 19738977
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate
CID 70432166
5-octyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyridine
CID 18609154

Frequently Asked Questions

What is the IUPAC name of [4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate?
The IUPAC name of [4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate (CID 54344076) is [4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate is CCCCCCCCc1ccc(-c2ccc(OC(=O)C3CCC(CCC)CC3)cc2)nc1.
What is the InChIKey of [4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate?
The InChIKey is UBAWOOZLIYVYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO2/c1-3-5-6-7-8-9-11-24-14-21-28(30-22-24)25-17-19-27(20-18-25)32-29(31)26-15-12-23(10-4-2)13-16-26/h14,17-23,26H,3-13,15-16H2,1-2H3.
What are the key properties of [4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate?
[4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate has a molecular weight of 435.65 g/mol, XLogP of 8.16, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 54344076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).