2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane

C37H34F8O3 — CID 59329517

About 2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane

2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane (PubChem CID 59329517) has the molecular formula C37H34F8O3 and a molecular weight of 678.66 g/mol. Its IUPAC name is 2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
• PubChem CID: 59329517
• Molecular Formula: C37H34F8O3
• Molecular Weight: 678.66 g/mol
• Exact Mass: 678.24
• IUPAC Name: 2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
• SMILES: CCCCCC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(CCC)c(F)c5)c(F)c4)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C37H34F8O3/c1-3-5-6-8-21-19-46-36(47-20-21)22-9-11-26(29(38)13-22)24-16-33(42)35(34(43)17-24)37(44,45)48-25-10-12-27(32(41)18-25)23-14-30(39)28(7-4-2)31(40)15-23/h9-18,21,36H,3-8,19-20H2,1-2H3
• InChIKey: PBTARXYOPBORJX-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.66
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?

The IUPAC name of 2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane (CID 59329517) is 2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane.

What is the SMILES notation for 2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?

The canonical SMILES for 2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(CCC)c(F)c5)c(F)c4)c(F)c3)c(F)c2)OC1.

What is the InChIKey of 2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?

The InChIKey is PBTARXYOPBORJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F8O3/c1-3-5-6-8-21-19-46-36(47-20-21)22-9-11-26(29(38)13-22)24-16-33(42)35(34(43)17-24)37(44,45)48-25-10-12-27(32(41)18-25)23-14-30(39)28(7-4-2)31(40)15-23/h9-18,21,36H,3-8,19-20H2,1-2H3.

What are the key properties of 2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?

2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane has a molecular weight of 678.66 g/mol, XLogP of 11.18, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 59329517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).