4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile

C25H37NO — CID 19739052

IUPAC4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile
SMILESCCCC1CCC(CCCOC2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C25H37NO/c1-2-4-20-6-8-21(9-7-20)5-3-18-27-25-16-14-24(15-17-25)23-12-10-22(19-26)11-13-23/h10-13,20-21,24-25H,2-9,14-18H2,1H3
InChIKeyJLVIXSFFUROELE-UHFFFAOYSA-N
MW367.58 g/mol
LogP6.99
Rot. Bonds8

About 4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile

4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile (PubChem CID 19739052) has the molecular formula C25H37NO and a molecular weight of 367.58 g/mol. Its IUPAC name is 4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile
PubChem CID19739052
Molecular FormulaC25H37NO
Molecular Weight367.58 g/mol
Exact Mass367.29
IUPAC Name4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile
SMILESCCCC1CCC(CCCOC2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C25H37NO/c1-2-4-20-6-8-21(9-7-20)5-3-18-27-25-16-14-24(15-17-25)23-12-10-22(19-26)11-13-23/h10-13,20-21,24-25H,2-9,14-18H2,1H3
InChIKeyJLVIXSFFUROELE-UHFFFAOYSA-N
XLogP6.99
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile
CID 21318459
1-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene
CID 19739235
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile
CID 54041694
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
4-[4-[3-[(E)-hept-2-enoxy]propyl]cyclohexyl]benzonitrile
CID 19769022
1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene
CID 19739262
1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene
CID 19738829
1-[4-[3-(4-octylcyclohexyl)propoxy]cyclohexyl]-4-propylbenzene
CID 19739098
4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile
CID 70529932
4-[4-(3-trichlorosilylpropoxy)cyclohexyl]benzonitrile
CID 18612138
4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile
CID 18651102

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile (CID 19739052) is 4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile is CCCC1CCC(CCCOC2CCC(c3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile?
The InChIKey is JLVIXSFFUROELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO/c1-2-4-20-6-8-21(9-7-20)5-3-18-27-25-16-14-24(15-17-25)23-12-10-22(19-26)11-13-23/h10-13,20-21,24-25H,2-9,14-18H2,1H3.
What are the key properties of 4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile?
4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile has a molecular weight of 367.58 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile is sourced from PubChem (CID 19739052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).