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

C32H24F8O3 — CID 59329941

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

2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane (PubChem CID 59329941) has the molecular formula C32H24F8O3 and a molecular weight of 608.53 g/mol. Its IUPAC name is 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
• PubChem CID: 59329941
• Molecular Formula: C32H24F8O3
• Molecular Weight: 608.53 g/mol
• Exact Mass: 608.16
• IUPAC Name: 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
• SMILES: CCCC1COC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3)c(F)c2)OC1
• InChI: InChI=1S/C32H24F8O3/c1-2-3-17-15-41-31(42-16-17)21-13-25(34)29(26(35)14-21)32(39,40)43-22-7-4-18(5-8-22)19-6-9-23(24(33)10-19)20-11-27(36)30(38)28(37)12-20/h4-14,17,31H,2-3,15-16H2,1H3
• InChIKey: IDKMOPZFMCOYIK-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.53
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane (CID 59329941) is 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane.

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

The canonical SMILES for 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane is CCCC1COC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3)c(F)c2)OC1.

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

The InChIKey is IDKMOPZFMCOYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F8O3/c1-2-3-17-15-41-31(42-16-17)21-13-25(34)29(26(35)14-21)32(39,40)43-22-7-4-18(5-8-22)19-6-9-23(24(33)10-19)20-11-27(36)30(38)28(37)12-20/h4-14,17,31H,2-3,15-16H2,1H3.

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

2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane has a molecular weight of 608.53 g/mol, XLogP of 9.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 59329941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).