5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane

C55H42F16O6 — CID 168896952

About 5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane

5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane (PubChem CID 168896952) has the molecular formula C55H42F16O6 and a molecular weight of 1102.90 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
• PubChem CID: 168896952
• Molecular Formula: C55H42F16O6
• Molecular Weight: 1102.90 g/mol
• Exact Mass: 1102.27
• IUPAC Name: 5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
• SMILES: Cc1c(OC(F)(F)c2c(F)cc(-c3ccc(C4OCC(CC5CC5)CO4)cc3F)cc2F)cc(F)c(F)c1F.Fc1cc(C2OCC(CC3CC3)CO2)ccc1-c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1
• InChI: InChI=1S/C28H22F8O3.C27H20F8O3/c1-13-23(10-22(32)26(34)25(13)33)39-28(35,36)24-20(30)8-17(9-21(24)31)18-5-4-16(7-19(18)29)27-37-11-15(12-38-27)6-14-2-3-14;28-19-6-15(26-36-11-14(12-37-26)5-13-1-2-13)3-4-18(19)16-7-20(29)24(21(30)8-16)27(34,35)38-17-9-22(31)25(33)23(32)10-17/h4-5,7-10,14-15,27H,2-3,6,11-12H2,1H3;3-4,6-10,13-14,26H,1-2,5,11-12H2
• InChIKey: JDEBWTOXOWTWDK-UHFFFAOYSA-N
• XLogP: 15.86
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1102.90
LogP ≤ 5	15.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane?

The IUPAC name of 5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane (CID 168896952) is 5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane.

What is the SMILES notation for 5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane?

The canonical SMILES for 5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane is Cc1c(OC(F)(F)c2c(F)cc(-c3ccc(C4OCC(CC5CC5)CO4)cc3F)cc2F)cc(F)c(F)c1F.Fc1cc(C2OCC(CC3CC3)CO2)ccc1-c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1.

What is the InChIKey of 5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane?

The InChIKey is JDEBWTOXOWTWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F8O3.C27H20F8O3/c1-13-23(10-22(32)26(34)25(13)33)39-28(35,36)24-20(30)8-17(9-21(24)31)18-5-4-16(7-19(18)29)27-37-11-15(12-38-27)6-14-2-3-14;28-19-6-15(26-36-11-14(12-37-26)5-13-1-2-13)3-4-18(19)16-7-20(29)24(21(30)8-16)27(34,35)38-17-9-22(31)25(33)23(32)10-17/h4-5,7-10,14-15,27H,2-3,6,11-12H2,1H3;3-4,6-10,13-14,26H,1-2,5,11-12H2.

What are the key properties of 5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane?

5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane has a molecular weight of 1102.90 g/mol, XLogP of 15.86, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane is sourced from PubChem (CID 168896952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).