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

C35H29F9O4 — CID 59329888

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

2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane (PubChem CID 59329888) has the molecular formula C35H29F9O4 and a molecular weight of 684.60 g/mol. Its IUPAC name is 2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
• PubChem CID: 59329888
• Molecular Formula: C35H29F9O4
• Molecular Weight: 684.60 g/mol
• Exact Mass: 684.19
• IUPAC Name: 2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
• SMILES: CCCCCC1COC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(OC(F)(F)F)cc5)c(F)c4)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C35H29F9O4/c1-2-3-4-5-20-18-45-33(46-19-20)23-15-30(38)32(31(39)16-23)34(40,41)47-25-11-13-27(29(37)17-25)22-8-12-26(28(36)14-22)21-6-9-24(10-7-21)48-35(42,43)44/h6-17,20,33H,2-5,18-19H2,1H3
• InChIKey: YVTNJDYYUAWURG-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.60
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane (CID 59329888) is 2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane.

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

The canonical SMILES for 2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(OC(F)(F)F)cc5)c(F)c4)c(F)c3)c(F)c2)OC1.

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

The InChIKey is YVTNJDYYUAWURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F9O4/c1-2-3-4-5-20-18-45-33(46-19-20)23-15-30(38)32(31(39)16-23)34(40,41)47-25-11-13-27(29(37)17-25)22-8-12-26(28(36)14-22)21-6-9-24(10-7-21)48-35(42,43)44/h6-17,20,33H,2-5,18-19H2,1H3.

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

2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane has a molecular weight of 684.60 g/mol, XLogP of 10.85, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 59329888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).