3-pentyl-6-[3-(4-propylcyclohexyl)prop-2-enoxy]benzene-1,2-dicarbonitrile

C25H34N2O — CID 57064534

IUPAC3-pentyl-6-[3-(4-propylcyclohexyl)prop-2-enoxy]benzene-1,2-dicarbonitrile
SMILESCCCCCc1ccc(OCC=CC2CCC(CCC)CC2)c(C#N)c1C#N
InChIInChI=1S/C25H34N2O/c1-3-5-6-10-22-15-16-25(24(19-27)23(22)18-26)28-17-7-9-21-13-11-20(8-4-2)12-14-21/h7,9,15-16,20-21H,3-6,8,10-14,17H2,1-2H3
InChIKeyLHEBFXHUAWAPAG-UHFFFAOYSA-N
MW378.56 g/mol
LogP6.70
Rot. Bonds10

About 3-pentyl-6-[3-(4-propylcyclohexyl)prop-2-enoxy]benzene-1,2-dicarbonitrile

3-pentyl-6-[3-(4-propylcyclohexyl)prop-2-enoxy]benzene-1,2-dicarbonitrile (PubChem CID 57064534) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is 3-pentyl-6-[3-(4-propylcyclohexyl)prop-2-enoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-pentyl-6-[3-(4-propylcyclohexyl)prop-2-enoxy]benzene-1,2-dicarbonitrile
PubChem CID57064534
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC Name3-pentyl-6-[3-(4-propylcyclohexyl)prop-2-enoxy]benzene-1,2-dicarbonitrile
SMILESCCCCCc1ccc(OCC=CC2CCC(CCC)CC2)c(C#N)c1C#N
InChIInChI=1S/C25H34N2O/c1-3-5-6-10-22-15-16-25(24(19-27)23(22)18-26)28-17-7-9-21-13-11-20(8-4-2)12-14-21/h7,9,15-16,20-21H,3-6,8,10-14,17H2,1-2H3
InChIKeyLHEBFXHUAWAPAG-UHFFFAOYSA-N
XLogP6.70
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-pentylcyclohexyl)ethyl]-6-[3-(4-propylcyclohexyl)propoxy]benzene-1,2-dicarbonitrile
CID 19738927
4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile
CID 67863615
2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene
CID 57031515
1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene
CID 20816615
2,3-difluoro-1-methoxy-4-[(E)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene
CID 67863508
1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
CID 57271529
1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
CID 67864376
(4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
CID 67946216
1-hexyl-4-[(E)-3-(4-propylcyclohexyl)oxyprop-1-enyl]cyclohexane
CID 67864187
(2,3-dicyano-4-pentoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 14549103
1-[(E)-but-2-enoxy]-4-[(4-ethenylcyclohexyl)methoxy]-2,3-difluorobenzene;1-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene;1-butyl-4-(4-propylcyclohexyl)cyclohexane;1-[(4-ethenylcyclohexyl)methoxy]-2,3-difluoro-4-prop-2-enoxybenzene;1-ethoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene;1-ethoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;1-ethyl-4-(4-pentylcyclohexyl)cyclohexane;1-propyl-4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexane
CID 160988034
5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
CID 54201765

Frequently Asked Questions

What is the IUPAC name of 3-pentyl-6-[3-(4-propylcyclohexyl)prop-2-enoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-pentyl-6-[3-(4-propylcyclohexyl)prop-2-enoxy]benzene-1,2-dicarbonitrile (CID 57064534) is 3-pentyl-6-[3-(4-propylcyclohexyl)prop-2-enoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-pentyl-6-[3-(4-propylcyclohexyl)prop-2-enoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-pentyl-6-[3-(4-propylcyclohexyl)prop-2-enoxy]benzene-1,2-dicarbonitrile is CCCCCc1ccc(OCC=CC2CCC(CCC)CC2)c(C#N)c1C#N.
What is the InChIKey of 3-pentyl-6-[3-(4-propylcyclohexyl)prop-2-enoxy]benzene-1,2-dicarbonitrile?
The InChIKey is LHEBFXHUAWAPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O/c1-3-5-6-10-22-15-16-25(24(19-27)23(22)18-26)28-17-7-9-21-13-11-20(8-4-2)12-14-21/h7,9,15-16,20-21H,3-6,8,10-14,17H2,1-2H3.
What are the key properties of 3-pentyl-6-[3-(4-propylcyclohexyl)prop-2-enoxy]benzene-1,2-dicarbonitrile?
3-pentyl-6-[3-(4-propylcyclohexyl)prop-2-enoxy]benzene-1,2-dicarbonitrile has a molecular weight of 378.56 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-6-[3-(4-propylcyclohexyl)prop-2-enoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 57064534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).