5-(5-butyloxan-2-yl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-dioxane

C27H27F9O5 — CID 89280327

About 5-(5-butyloxan-2-yl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-dioxane

5-(5-butyloxan-2-yl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-dioxane (PubChem CID 89280327) has the molecular formula C27H27F9O5 and a molecular weight of 602.49 g/mol. Its IUPAC name is 5-(5-butyloxan-2-yl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-(5-butyloxan-2-yl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-dioxane
• PubChem CID: 89280327
• Molecular Formula: C27H27F9O5
• Molecular Weight: 602.49 g/mol
• Exact Mass: 602.17
• IUPAC Name: 5-(5-butyloxan-2-yl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-dioxane
• SMILES: CCCCC1CCC(C2COC(C(F)(F)Oc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)OC2)OC1
• InChI: InChI=1S/C27H27F9O5/c1-2-3-4-14-5-6-22(37-11-14)15-12-38-25(39-13-15)27(35,36)41-16-7-18(28)23(19(29)8-16)26(33,34)40-17-9-20(30)24(32)21(31)10-17/h7-10,14-15,22,25H,2-6,11-13H2,1H3
• InChIKey: CBHGWBPHNHLLAC-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.49
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5-butyloxan-2-yl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-dioxane?

The IUPAC name of 5-(5-butyloxan-2-yl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-dioxane (CID 89280327) is 5-(5-butyloxan-2-yl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-dioxane.

What is the SMILES notation for 5-(5-butyloxan-2-yl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-dioxane?

The canonical SMILES for 5-(5-butyloxan-2-yl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-dioxane is CCCCC1CCC(C2COC(C(F)(F)Oc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)OC2)OC1.

What is the InChIKey of 5-(5-butyloxan-2-yl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-dioxane?

The InChIKey is CBHGWBPHNHLLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F9O5/c1-2-3-4-14-5-6-22(37-11-14)15-12-38-25(39-13-15)27(35,36)41-16-7-18(28)23(19(29)8-16)26(33,34)40-17-9-20(30)24(32)21(31)10-17/h7-10,14-15,22,25H,2-6,11-13H2,1H3.

What are the key properties of 5-(5-butyloxan-2-yl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-dioxane?

5-(5-butyloxan-2-yl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-dioxane has a molecular weight of 602.49 g/mol, XLogP of 7.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-butyloxan-2-yl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-dioxane is sourced from PubChem (CID 89280327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).