5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene

C29H37F7O2 — CID 122502050

About 5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene

5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene (PubChem CID 122502050) has the molecular formula C29H37F7O2 and a molecular weight of 550.60 g/mol. Its IUPAC name is 5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene.

Molecular Properties

• Compound Name: 5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
• PubChem CID: 122502050
• Molecular Formula: C29H37F7O2
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.27
• IUPAC Name: 5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
• SMILES: CC1CCC(C2CCC(/C=C/C3CCC(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)CC3)CC2)CC1
• InChI: InChI=1S/C29H37F7O2/c1-18-2-10-21(11-3-18)22-12-6-19(7-13-22)4-5-20-8-14-23(15-9-20)28(32,33)37-24-16-25(30)27(26(31)17-24)38-29(34,35)36/h4-5,16-23H,2-3,6-15H2,1H3/b5-4+
• InChIKey: FYPGEOCMMYGCHT-SNAWJCMRSA-N
• XLogP: 9.83
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	9.83
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 5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene?

The IUPAC name of 5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene (CID 122502050) is 5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene.

What is the SMILES notation for 5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene?

The canonical SMILES for 5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene is CC1CCC(C2CCC(/C=C/C3CCC(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)CC3)CC2)CC1.

What is the InChIKey of 5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene?

The InChIKey is FYPGEOCMMYGCHT-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H37F7O2/c1-18-2-10-21(11-3-18)22-12-6-19(7-13-22)4-5-20-8-14-23(15-9-20)28(32,33)37-24-16-25(30)27(26(31)17-24)38-29(34,35)36/h4-5,16-23H,2-3,6-15H2,1H3/b5-4+.

What are the key properties of 5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene?

5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene has a molecular weight of 550.60 g/mol, XLogP of 9.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 122502050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).