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

C34H30F6O3 — CID 59329563

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

2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane (PubChem CID 59329563) has the molecular formula C34H30F6O3 and a molecular weight of 600.60 g/mol. Its IUPAC name is 2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
• PubChem CID: 59329563
• Molecular Formula: C34H30F6O3
• Molecular Weight: 600.60 g/mol
• Exact Mass: 600.21
• IUPAC Name: 2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
• SMILES: CCCCCC1COC(c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(F)c(F)c5)c(F)c4)cc3)c(F)c2)OC1
• InChI: InChI=1S/C34H30F6O3/c1-2-3-4-5-21-19-41-33(42-20-21)25-9-14-28(31(37)18-25)34(39,40)43-26-11-6-22(7-12-26)23-8-13-27(30(36)16-23)24-10-15-29(35)32(38)17-24/h6-18,21,33H,2-5,19-20H2,1H3
• InChIKey: OAGHNMGPQDYPNO-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.60
LogP ≤ 5	9.95
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-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?

The IUPAC name of 2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane (CID 59329563) is 2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane.

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

The canonical SMILES for 2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(F)c(F)c5)c(F)c4)cc3)c(F)c2)OC1.

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

The InChIKey is OAGHNMGPQDYPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F6O3/c1-2-3-4-5-21-19-41-33(42-20-21)25-9-14-28(31(37)18-25)34(39,40)43-26-11-6-22(7-12-26)23-8-13-27(30(36)16-23)24-10-15-29(35)32(38)17-24/h6-18,21,33H,2-5,19-20H2,1H3.

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

2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane has a molecular weight of 600.60 g/mol, XLogP of 9.95, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 59329563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).