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

C33H26F8O4 — CID 59329665

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

5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane (PubChem CID 59329665) has the molecular formula C33H26F8O4 and a molecular weight of 638.55 g/mol. Its IUPAC name is 5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane
• PubChem CID: 59329665
• Molecular Formula: C33H26F8O4
• Molecular Weight: 638.55 g/mol
• Exact Mass: 638.17
• IUPAC Name: 5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane
• SMILES: CCCCOC1COC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C33H26F8O4/c1-2-3-10-42-22-16-43-32(44-17-22)20-13-29(38)31(30(39)14-20)33(40,41)45-21-6-8-24(27(36)15-21)18-4-7-23(26(35)11-18)19-5-9-25(34)28(37)12-19/h4-9,11-15,22,32H,2-3,10,16-17H2,1H3
• InChIKey: YZUQYFVWQITHJY-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.55
LogP ≤ 5	9.21
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 5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane?

The IUPAC name of 5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane (CID 59329665) is 5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane.

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

The canonical SMILES for 5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane is CCCCOC1COC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)OC1.

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

The InChIKey is YZUQYFVWQITHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F8O4/c1-2-3-10-42-22-16-43-32(44-17-22)20-13-29(38)31(30(39)14-20)33(40,41)45-21-6-8-24(27(36)15-21)18-4-7-23(26(35)11-18)19-5-9-25(34)28(37)12-19/h4-9,11-15,22,32H,2-3,10,16-17H2,1H3.

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

5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane has a molecular weight of 638.55 g/mol, XLogP of 9.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane is sourced from PubChem (CID 59329665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).