5-(4-butoxycyclohexyl)-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane

C34H33F9O5 — CID 59328095

About 5-(4-butoxycyclohexyl)-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane

5-(4-butoxycyclohexyl)-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane (PubChem CID 59328095) has the molecular formula C34H33F9O5 and a molecular weight of 692.62 g/mol. Its IUPAC name is 5-(4-butoxycyclohexyl)-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-(4-butoxycyclohexyl)-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane
• PubChem CID: 59328095
• Molecular Formula: C34H33F9O5
• Molecular Weight: 692.62 g/mol
• Exact Mass: 692.22
• IUPAC Name: 5-(4-butoxycyclohexyl)-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane
• SMILES: CCCCOC1CCC(C2COC(c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)OC2)CC1
• InChI: InChI=1S/C34H33F9O5/c1-2-3-12-44-23-7-4-19(5-8-23)22-17-45-32(46-18-22)21-14-28(37)31(29(38)15-21)33(39,40)47-24-9-10-25(26(35)16-24)20-6-11-30(27(36)13-20)48-34(41,42)43/h6,9-11,13-16,19,22-23,32H,2-5,7-8,12,17-18H2,1H3
• InChIKey: VYMJKMKVGNKIQQ-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.62
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxycyclohexyl)-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane?

The IUPAC name of 5-(4-butoxycyclohexyl)-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane (CID 59328095) is 5-(4-butoxycyclohexyl)-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane.

What is the SMILES notation for 5-(4-butoxycyclohexyl)-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane?

The canonical SMILES for 5-(4-butoxycyclohexyl)-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane is CCCCOC1CCC(C2COC(c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)OC2)CC1.

What is the InChIKey of 5-(4-butoxycyclohexyl)-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane?

The InChIKey is VYMJKMKVGNKIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F9O5/c1-2-3-12-44-23-7-4-19(5-8-23)22-17-45-32(46-18-22)21-14-28(37)31(29(38)15-21)33(39,40)47-24-9-10-25(26(35)16-24)20-6-11-30(27(36)13-20)48-34(41,42)43/h6,9-11,13-16,19,22-23,32H,2-5,7-8,12,17-18H2,1H3.

What are the key properties of 5-(4-butoxycyclohexyl)-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane?

5-(4-butoxycyclohexyl)-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane has a molecular weight of 692.62 g/mol, XLogP of 9.97, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-butoxycyclohexyl)-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane is sourced from PubChem (CID 59328095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).