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

C35H30F8O3 — CID 59328615

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

2-[4-[[4-[4-[4-(difluoromethyl)-3-fluorophenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane (PubChem CID 59328615) has the molecular formula C35H30F8O3 and a molecular weight of 650.61 g/mol. Its IUPAC name is 2-[4-[[4-[4-[4-(difluoromethyl)-3-fluorophenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-[4-(difluoromethyl)-3-fluorophenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
• PubChem CID: 59328615
• Molecular Formula: C35H30F8O3
• Molecular Weight: 650.61 g/mol
• Exact Mass: 650.21
• IUPAC Name: 2-[4-[[4-[4-[4-(difluoromethyl)-3-fluorophenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
• SMILES: CCCCCC1COC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(C(F)F)c(F)c5)c(F)c4)cc3)c(F)c2)OC1
• InChI: InChI=1S/C35H30F8O3/c1-2-3-4-5-20-18-44-34(45-19-20)24-16-30(38)32(31(39)17-24)35(42,43)46-25-10-6-21(7-11-25)22-8-12-26(28(36)14-22)23-9-13-27(33(40)41)29(37)15-23/h6-17,20,33-34H,2-5,18-19H2,1H3
• InChIKey: VYHJJTGAEIQEPQ-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.61
LogP ≤ 5	10.88
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-[4-(difluoromethyl)-3-fluorophenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane?

The IUPAC name of 2-[4-[[4-[4-[4-(difluoromethyl)-3-fluorophenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane (CID 59328615) is 2-[4-[[4-[4-[4-(difluoromethyl)-3-fluorophenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane.

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

The canonical SMILES for 2-[4-[[4-[4-[4-(difluoromethyl)-3-fluorophenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(C(F)F)c(F)c5)c(F)c4)cc3)c(F)c2)OC1.

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

The InChIKey is VYHJJTGAEIQEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F8O3/c1-2-3-4-5-20-18-44-34(45-19-20)24-16-30(38)32(31(39)17-24)35(42,43)46-25-10-6-21(7-11-25)22-8-12-26(28(36)14-22)23-9-13-27(33(40)41)29(37)15-23/h6-17,20,33-34H,2-5,18-19H2,1H3.

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

2-[4-[[4-[4-[4-(difluoromethyl)-3-fluorophenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane has a molecular weight of 650.61 g/mol, XLogP of 10.88, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-[4-(difluoromethyl)-3-fluorophenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 59328615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).