2-[4-[4-[[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane

C35H29F9O4 — CID 59330138

About 2-[4-[4-[[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane

2-[4-[4-[[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane (PubChem CID 59330138) has the molecular formula C35H29F9O4 and a molecular weight of 684.60 g/mol. Its IUPAC name is 2-[4-[4-[[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-[[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
• PubChem CID: 59330138
• Molecular Formula: C35H29F9O4
• Molecular Weight: 684.60 g/mol
• Exact Mass: 684.19
• IUPAC Name: 2-[4-[4-[[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
• SMILES: CCCCCC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OCc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)OC1
• InChI: InChI=1S/C35H29F9O4/c1-2-3-4-5-19-16-46-34(47-17-19)22-8-6-21(7-9-22)23-12-25(36)31(26(37)13-23)35(43,44)48-24-14-29(40)33(30(41)15-24)45-18-20-10-27(38)32(42)28(39)11-20/h6-15,19,34H,2-5,16-18H2,1H3
• InChIKey: VWYIQEJPADHBAX-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.60
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane?

The IUPAC name of 2-[4-[4-[[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane (CID 59330138) is 2-[4-[4-[[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane.

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

The canonical SMILES for 2-[4-[4-[[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OCc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)OC1.

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

The InChIKey is VWYIQEJPADHBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F9O4/c1-2-3-4-5-19-16-46-34(47-17-19)22-8-6-21(7-9-22)23-12-25(36)31(26(37)13-23)35(43,44)48-24-14-29(40)33(30(41)15-24)45-18-20-10-27(38)32(42)28(39)11-20/h6-15,19,34H,2-5,16-18H2,1H3.

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

2-[4-[4-[[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane has a molecular weight of 684.60 g/mol, XLogP of 10.28, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 59330138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).