2-[4-[(E)-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enoxybenzene

C31H33F7O3 — CID 122502105

About 2-[4-[(E)-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enoxybenzene

2-[4-[(E)-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enoxybenzene (PubChem CID 122502105) has the molecular formula C31H33F7O3 and a molecular weight of 586.59 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enoxybenzene.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enoxybenzene
• PubChem CID: 122502105
• Molecular Formula: C31H33F7O3
• Molecular Weight: 586.59 g/mol
• Exact Mass: 586.23
• IUPAC Name: 2-[4-[(E)-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enoxybenzene
• SMILES: C=CCOc1cc(F)c(C2CCC(/C=C/C3CCC(C(F)(F)Oc4ccc(OC(F)(F)F)cc4)CC3)CC2)c(F)c1
• InChI: InChI=1S/C31H33F7O3/c1-2-17-39-26-18-27(32)29(28(33)19-26)22-9-5-20(6-10-22)3-4-21-7-11-23(12-8-21)30(34,35)40-24-13-15-25(16-14-24)41-31(36,37)38/h2-4,13-16,18-23H,1,5-12,17H2/b4-3+
• InChIKey: GWNJRAKYXAGSRH-ONEGZZNKSA-N
• XLogP: 9.74
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.59
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enoxybenzene?

The IUPAC name of 2-[4-[(E)-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enoxybenzene (CID 122502105) is 2-[4-[(E)-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enoxybenzene.

What is the SMILES notation for 2-[4-[(E)-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enoxybenzene?

The canonical SMILES for 2-[4-[(E)-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enoxybenzene is C=CCOc1cc(F)c(C2CCC(/C=C/C3CCC(C(F)(F)Oc4ccc(OC(F)(F)F)cc4)CC3)CC2)c(F)c1.

What is the InChIKey of 2-[4-[(E)-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enoxybenzene?

The InChIKey is GWNJRAKYXAGSRH-ONEGZZNKSA-N. The full InChI is InChI=1S/C31H33F7O3/c1-2-17-39-26-18-27(32)29(28(33)19-26)22-9-5-20(6-10-22)3-4-21-7-11-23(12-8-21)30(34,35)40-24-13-15-25(16-14-24)41-31(36,37)38/h2-4,13-16,18-23H,1,5-12,17H2/b4-3+.

What are the key properties of 2-[4-[(E)-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enoxybenzene?

2-[4-[(E)-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enoxybenzene has a molecular weight of 586.59 g/mol, XLogP of 9.74, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-prop-2-enoxybenzene is sourced from PubChem (CID 122502105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).