[4-(5-pentyl-2-pyridinyl)phenyl] 4-ethylcyclohexane-1-carboxylate

C25H33NO2 — CID 3951963

IUPAC[4-(5-pentyl-2-pyridinyl)phenyl] 4-ethylcyclohexane-1-carboxylate
SMILESCCCCCc1ccc(-c2ccc(OC(=O)C3CCC(CC)CC3)cc2)nc1
InChIInChI=1S/C25H33NO2/c1-3-5-6-7-20-10-17-24(26-18-20)21-13-15-23(16-14-21)28-25(27)22-11-8-19(4-2)9-12-22/h10,13-19,22H,3-9,11-12H2,1-2H3
InChIKeyGTVRLXJURIMUBV-UHFFFAOYSA-N
MW379.54 g/mol
LogP6.60
Rot. Bonds8

About [4-(5-pentyl-2-pyridinyl)phenyl] 4-ethylcyclohexane-1-carboxylate

[4-(5-pentyl-2-pyridinyl)phenyl] 4-ethylcyclohexane-1-carboxylate (PubChem CID 3951963) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is [4-(5-pentyl-2-pyridinyl)phenyl] 4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(5-pentyl-2-pyridinyl)phenyl] 4-ethylcyclohexane-1-carboxylate
PubChem CID3951963
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name[4-(5-pentyl-2-pyridinyl)phenyl] 4-ethylcyclohexane-1-carboxylate
SMILESCCCCCc1ccc(-c2ccc(OC(=O)C3CCC(CC)CC3)cc2)nc1
InChIInChI=1S/C25H33NO2/c1-3-5-6-7-20-10-17-24(26-18-20)21-13-15-23(16-14-21)28-25(27)22-11-8-19(4-2)9-12-22/h10,13-19,22H,3-9,11-12H2,1-2H3
InChIKeyGTVRLXJURIMUBV-UHFFFAOYSA-N
XLogP6.60
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 56.60
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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Frequently Asked Questions

What is the IUPAC name of [4-(5-pentyl-2-pyridinyl)phenyl] 4-ethylcyclohexane-1-carboxylate?
The IUPAC name of [4-(5-pentyl-2-pyridinyl)phenyl] 4-ethylcyclohexane-1-carboxylate (CID 3951963) is [4-(5-pentyl-2-pyridinyl)phenyl] 4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(5-pentyl-2-pyridinyl)phenyl] 4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(5-pentyl-2-pyridinyl)phenyl] 4-ethylcyclohexane-1-carboxylate is CCCCCc1ccc(-c2ccc(OC(=O)C3CCC(CC)CC3)cc2)nc1.
What is the InChIKey of [4-(5-pentyl-2-pyridinyl)phenyl] 4-ethylcyclohexane-1-carboxylate?
The InChIKey is GTVRLXJURIMUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2/c1-3-5-6-7-20-10-17-24(26-18-20)21-13-15-23(16-14-21)28-25(27)22-11-8-19(4-2)9-12-22/h10,13-19,22H,3-9,11-12H2,1-2H3.
What are the key properties of [4-(5-pentyl-2-pyridinyl)phenyl] 4-ethylcyclohexane-1-carboxylate?
[4-(5-pentyl-2-pyridinyl)phenyl] 4-ethylcyclohexane-1-carboxylate has a molecular weight of 379.54 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-pentyl-2-pyridinyl)phenyl] 4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 3951963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).