[2,3-dicyano-4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl] 4-propylcyclohexane-1-carboxylate

C31H42N2O2 — CID 56624496

IUPAC[2,3-dicyano-4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl] 4-propylcyclohexane-1-carboxylate
SMILESCCCCCC12CCC(c3ccc(OC(=O)C4CCC(CCC)CC4)c(C#N)c3C#N)(CC1)CC2
InChIInChI=1S/C31H42N2O2/c1-3-5-6-14-30-15-18-31(19-16-30,20-17-30)27-12-13-28(26(22-33)25(27)21-32)35-29(34)24-10-8-23(7-4-2)9-11-24/h12-13,23-24H,3-11,14-20H2,1-2H3
InChIKeyXSXMWHGLGBFLDE-UHFFFAOYSA-N
MW474.69 g/mol
LogP8.11
Rot. Bonds9

About [2,3-dicyano-4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl] 4-propylcyclohexane-1-carboxylate

[2,3-dicyano-4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl] 4-propylcyclohexane-1-carboxylate (PubChem CID 56624496) has the molecular formula C31H42N2O2 and a molecular weight of 474.69 g/mol. Its IUPAC name is [2,3-dicyano-4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl] 4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2,3-dicyano-4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl] 4-propylcyclohexane-1-carboxylate
PubChem CID56624496
Molecular FormulaC31H42N2O2
Molecular Weight474.69 g/mol
Exact Mass474.32
IUPAC Name[2,3-dicyano-4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl] 4-propylcyclohexane-1-carboxylate
SMILESCCCCCC12CCC(c3ccc(OC(=O)C4CCC(CCC)CC4)c(C#N)c3C#N)(CC1)CC2
InChIInChI=1S/C31H42N2O2/c1-3-5-6-14-30-15-18-31(19-16-30,20-17-30)27-12-13-28(26(22-33)25(27)21-32)35-29(34)24-10-8-23(7-4-2)9-11-24/h12-13,23-24H,3-11,14-20H2,1-2H3
InChIKeyXSXMWHGLGBFLDE-UHFFFAOYSA-N
XLogP8.11
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2,3-dicyano-4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl] 4-propylcyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2,3-dicyano-4-pentoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 14549103
(2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 3971090
(2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate
CID 558255
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
CID 70398741
(3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate
CID 22359273
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
[4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate
CID 89027883
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23052130

Frequently Asked Questions

What is the IUPAC name of [2,3-dicyano-4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl] 4-propylcyclohexane-1-carboxylate?
The IUPAC name of [2,3-dicyano-4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl] 4-propylcyclohexane-1-carboxylate (CID 56624496) is [2,3-dicyano-4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl] 4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for [2,3-dicyano-4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl] 4-propylcyclohexane-1-carboxylate?
The canonical SMILES for [2,3-dicyano-4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl] 4-propylcyclohexane-1-carboxylate is CCCCCC12CCC(c3ccc(OC(=O)C4CCC(CCC)CC4)c(C#N)c3C#N)(CC1)CC2.
What is the InChIKey of [2,3-dicyano-4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl] 4-propylcyclohexane-1-carboxylate?
The InChIKey is XSXMWHGLGBFLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O2/c1-3-5-6-14-30-15-18-31(19-16-30,20-17-30)27-12-13-28(26(22-33)25(27)21-32)35-29(34)24-10-8-23(7-4-2)9-11-24/h12-13,23-24H,3-11,14-20H2,1-2H3.
What are the key properties of [2,3-dicyano-4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl] 4-propylcyclohexane-1-carboxylate?
[2,3-dicyano-4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl] 4-propylcyclohexane-1-carboxylate has a molecular weight of 474.69 g/mol, XLogP of 8.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dicyano-4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl] 4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 56624496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).