2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane

C35H33F9O4 — CID 59329157

About 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane

2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (PubChem CID 59329157) has the molecular formula C35H33F9O4 and a molecular weight of 688.63 g/mol. Its IUPAC name is 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
• PubChem CID: 59329157
• Molecular Formula: C35H33F9O4
• Molecular Weight: 688.63 g/mol
• Exact Mass: 688.22
• IUPAC Name: 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
• SMILES: C/C=C/CCC1COC(C2CCC(c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)CC2)OC1
• InChI: InChI=1S/C35H33F9O4/c1-2-3-4-5-20-18-45-33(46-19-20)22-8-6-21(7-9-22)23-10-12-26(27(36)14-23)24-15-29(38)32(30(39)16-24)34(40,41)47-25-11-13-31(28(37)17-25)48-35(42,43)44/h2-3,10-17,20-22,33H,4-9,18-19H2,1H3/b3-2+
• InChIKey: DGJOEUIMHSERCG-NSCUHMNNSA-N
• XLogP: 10.56
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.63
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?

The IUPAC name of 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (CID 59329157) is 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

What is the SMILES notation for 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?

The canonical SMILES for 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is C/C=C/CCC1COC(C2CCC(c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)CC2)OC1.

What is the InChIKey of 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?

The InChIKey is DGJOEUIMHSERCG-NSCUHMNNSA-N. The full InChI is InChI=1S/C35H33F9O4/c1-2-3-4-5-20-18-45-33(46-19-20)22-8-6-21(7-9-22)23-10-12-26(27(36)14-23)24-15-29(38)32(30(39)16-24)34(40,41)47-25-11-13-31(28(37)17-25)48-35(42,43)44/h2-3,10-17,20-22,33H,4-9,18-19H2,1H3/b3-2+.

What are the key properties of 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?

2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane has a molecular weight of 688.63 g/mol, XLogP of 10.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 59329157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).