4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]benzene

C27H29F7O — CID 54176052

About 4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]benzene

4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]benzene (PubChem CID 54176052) has the molecular formula C27H29F7O and a molecular weight of 502.51 g/mol. Its IUPAC name is 4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]benzene.

Molecular Properties

• Compound Name: 4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]benzene
• PubChem CID: 54176052
• Molecular Formula: C27H29F7O
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.21
• IUPAC Name: 4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]benzene
• SMILES: CCCCC1CCC(c2ccc(C=Cc3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)c(F)c2)CC1
• InChI: InChI=1S/C27H29F7O/c1-2-3-4-18-5-10-20(11-6-18)22-14-13-21(24(28)17-22)12-7-19-8-15-23(16-9-19)35-27(33,34)25(29)26(30,31)32/h7-9,12-18,20,25H,2-6,10-11H2,1H3
• InChIKey: OYLDDLQFEYCPBF-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]benzene?

The IUPAC name of 4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]benzene (CID 54176052) is 4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]benzene.

What is the SMILES notation for 4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]benzene?

The canonical SMILES for 4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]benzene is CCCCC1CCC(c2ccc(C=Cc3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)c(F)c2)CC1.

What is the InChIKey of 4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]benzene?

The InChIKey is OYLDDLQFEYCPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F7O/c1-2-3-4-18-5-10-20(11-6-18)22-14-13-21(24(28)17-22)12-7-19-8-15-23(16-9-19)35-27(33,34)25(29)26(30,31)32/h7-9,12-18,20,25H,2-6,10-11H2,1H3.

What are the key properties of 4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]benzene?

4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]benzene has a molecular weight of 502.51 g/mol, XLogP of 9.33, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]benzene is sourced from PubChem (CID 54176052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).