[4-(5-ethyl-2-pyridinyl)phenyl] 4-octylcyclohexane-1-carboxylate

C28H39NO2 — CID 54431221

IUPAC[4-(5-ethyl-2-pyridinyl)phenyl] 4-octylcyclohexane-1-carboxylate
SMILESCCCCCCCCC1CCC(C(=O)Oc2ccc(-c3ccc(CC)cn3)cc2)CC1
InChIInChI=1S/C28H39NO2/c1-3-5-6-7-8-9-10-23-11-14-25(15-12-23)28(30)31-26-18-16-24(17-19-26)27-20-13-22(4-2)21-29-27/h13,16-21,23,25H,3-12,14-15H2,1-2H3
InChIKeyWHPPULUUGSGGOZ-UHFFFAOYSA-N
MW421.63 g/mol
LogP7.77
Rot. Bonds11

About [4-(5-ethyl-2-pyridinyl)phenyl] 4-octylcyclohexane-1-carboxylate

[4-(5-ethyl-2-pyridinyl)phenyl] 4-octylcyclohexane-1-carboxylate (PubChem CID 54431221) has the molecular formula C28H39NO2 and a molecular weight of 421.63 g/mol. Its IUPAC name is [4-(5-ethyl-2-pyridinyl)phenyl] 4-octylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(5-ethyl-2-pyridinyl)phenyl] 4-octylcyclohexane-1-carboxylate
PubChem CID54431221
Molecular FormulaC28H39NO2
Molecular Weight421.63 g/mol
Exact Mass421.30
IUPAC Name[4-(5-ethyl-2-pyridinyl)phenyl] 4-octylcyclohexane-1-carboxylate
SMILESCCCCCCCCC1CCC(C(=O)Oc2ccc(-c3ccc(CC)cn3)cc2)CC1
InChIInChI=1S/C28H39NO2/c1-3-5-6-7-8-9-10-23-11-14-25(15-12-23)28(30)31-26-18-16-24(17-19-26)27-20-13-22(4-2)21-29-27/h13,16-21,23,25H,3-12,14-15H2,1-2H3
InChIKeyWHPPULUUGSGGOZ-UHFFFAOYSA-N
XLogP7.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 57.77
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-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 54344076
5-ethyl-2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]pyridine
CID 18609134
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate
CID 70432166
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
2-(4-ethylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyridine
CID 18635627
2-[4-(11-cyclopropylundecoxy)phenyl]-5-octylpyridine
CID 14474661
5-[2-(4-hexylcyclohexyl)ethyl]-2-(4-pentoxyphenyl)pyridine
CID 18609207
5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine
CID 19738977
[4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 57060143

Frequently Asked Questions

What is the IUPAC name of [4-(5-ethyl-2-pyridinyl)phenyl] 4-octylcyclohexane-1-carboxylate?
The IUPAC name of [4-(5-ethyl-2-pyridinyl)phenyl] 4-octylcyclohexane-1-carboxylate (CID 54431221) is [4-(5-ethyl-2-pyridinyl)phenyl] 4-octylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(5-ethyl-2-pyridinyl)phenyl] 4-octylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(5-ethyl-2-pyridinyl)phenyl] 4-octylcyclohexane-1-carboxylate is CCCCCCCCC1CCC(C(=O)Oc2ccc(-c3ccc(CC)cn3)cc2)CC1.
What is the InChIKey of [4-(5-ethyl-2-pyridinyl)phenyl] 4-octylcyclohexane-1-carboxylate?
The InChIKey is WHPPULUUGSGGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO2/c1-3-5-6-7-8-9-10-23-11-14-25(15-12-23)28(30)31-26-18-16-24(17-19-26)27-20-13-22(4-2)21-29-27/h13,16-21,23,25H,3-12,14-15H2,1-2H3.
What are the key properties of [4-(5-ethyl-2-pyridinyl)phenyl] 4-octylcyclohexane-1-carboxylate?
[4-(5-ethyl-2-pyridinyl)phenyl] 4-octylcyclohexane-1-carboxylate has a molecular weight of 421.63 g/mol, XLogP of 7.77, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-ethyl-2-pyridinyl)phenyl] 4-octylcyclohexane-1-carboxylate is sourced from PubChem (CID 54431221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).