5-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile

C26H30F3NO — CID 173304482

About 5-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile

5-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile (PubChem CID 173304482) has the molecular formula C26H30F3NO and a molecular weight of 429.53 g/mol. Its IUPAC name is 5-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile.

Molecular Properties

• Compound Name: 5-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile
• PubChem CID: 173304482
• Molecular Formula: C26H30F3NO
• Molecular Weight: 429.53 g/mol
• Exact Mass: 429.23
• IUPAC Name: 5-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile
• SMILES: C=C(C1CCC(C=CC=CC#N)CC1)C1CCC(c2ccc(OC(F)(F)F)cc2)CC1
• InChI: InChI=1S/C26H30F3NO/c1-19(21-8-6-20(7-9-21)5-3-2-4-18-30)22-10-12-23(13-11-22)24-14-16-25(17-15-24)31-26(27,28)29/h2-5,14-17,20-23H,1,6-13H2
• InChIKey: NHLGCOZVWNBFDJ-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.53
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile?

The IUPAC name of 5-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile (CID 173304482) is 5-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile.

What is the SMILES notation for 5-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile?

The canonical SMILES for 5-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile is C=C(C1CCC(C=CC=CC#N)CC1)C1CCC(c2ccc(OC(F)(F)F)cc2)CC1.

What is the InChIKey of 5-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile?

The InChIKey is NHLGCOZVWNBFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO/c1-19(21-8-6-20(7-9-21)5-3-2-4-18-30)22-10-12-23(13-11-22)24-14-16-25(17-15-24)31-26(27,28)29/h2-5,14-17,20-23H,1,6-13H2.

What are the key properties of 5-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile?

5-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile has a molecular weight of 429.53 g/mol, XLogP of 7.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile is sourced from PubChem (CID 173304482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).