4-[difluoro-[4-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene

C33H37F7O2 — CID 122502215

About 4-[difluoro-[4-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene

4-[difluoro-[4-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene (PubChem CID 122502215) has the molecular formula C33H37F7O2 and a molecular weight of 598.64 g/mol. Its IUPAC name is 4-[difluoro-[4-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

• Compound Name: 4-[difluoro-[4-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
• PubChem CID: 122502215
• Molecular Formula: C33H37F7O2
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.27
• IUPAC Name: 4-[difluoro-[4-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
• SMILES: C/C=C/CCC1CCC(/C=C/C2CCC(C(F)(F)Oc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C33H37F7O2/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-12-15-26(16-13-24)32(36,37)41-27-17-18-28(29(34)21-27)25-14-19-31(30(35)20-25)42-33(38,39)40/h2-3,10-11,14,17-24,26H,4-9,12-13,15-16H2,1H3/b3-2+,11-10+
• InChIKey: PYCOGODKTLJKKG-MYPVRGOXSA-N
• XLogP: 11.03
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-[4-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene?

The IUPAC name of 4-[difluoro-[4-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene (CID 122502215) is 4-[difluoro-[4-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene.

What is the SMILES notation for 4-[difluoro-[4-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene?

The canonical SMILES for 4-[difluoro-[4-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene is C/C=C/CCC1CCC(/C=C/C2CCC(C(F)(F)Oc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1.

What is the InChIKey of 4-[difluoro-[4-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene?

The InChIKey is PYCOGODKTLJKKG-MYPVRGOXSA-N. The full InChI is InChI=1S/C33H37F7O2/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-12-15-26(16-13-24)32(36,37)41-27-17-18-28(29(34)21-27)25-14-19-31(30(35)20-25)42-33(38,39)40/h2-3,10-11,14,17-24,26H,4-9,12-13,15-16H2,1H3/b3-2+,11-10+.

What are the key properties of 4-[difluoro-[4-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene?

4-[difluoro-[4-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 598.64 g/mol, XLogP of 11.03, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[difluoro-[4-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 122502215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).