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

C33H27F7O4 — CID 59330129

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

5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane (PubChem CID 59330129) has the molecular formula C33H27F7O4 and a molecular weight of 620.56 g/mol. Its IUPAC name is 5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane
• PubChem CID: 59330129
• Molecular Formula: C33H27F7O4
• Molecular Weight: 620.56 g/mol
• Exact Mass: 620.18
• IUPAC Name: 5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-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)cc3)c(F)c2)OC1
• InChI: InChI=1S/C33H27F7O4/c1-2-3-12-41-24-17-42-32(43-18-24)22-15-29(37)31(30(38)16-22)33(39,40)44-23-8-4-19(5-9-23)20-6-10-25(27(35)13-20)21-7-11-26(34)28(36)14-21/h4-11,13-16,24,32H,2-3,12,17-18H2,1H3
• InChIKey: RYAZHBBHSQRWHU-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.56
LogP ≤ 5	9.08
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]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane?

The IUPAC name of 5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane (CID 59330129) is 5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane.

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

The canonical SMILES for 5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-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)cc3)c(F)c2)OC1.

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

The InChIKey is RYAZHBBHSQRWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F7O4/c1-2-3-12-41-24-17-42-32(43-18-24)22-15-29(37)31(30(38)16-22)33(39,40)44-23-8-4-19(5-9-23)20-6-10-25(27(35)13-20)21-7-11-26(34)28(36)14-21/h4-11,13-16,24,32H,2-3,12,17-18H2,1H3.

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

5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane has a molecular weight of 620.56 g/mol, XLogP of 9.08, 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]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane is sourced from PubChem (CID 59330129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).