5-[4-[4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione

C36H6ClF17N2O6 — CID 20820454

About 5-[4-[4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione

5-[4-[4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione (PubChem CID 20820454) has the molecular formula C36H6ClF17N2O6 and a molecular weight of 920.87 g/mol. Its IUPAC name is 5-[4-[4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione
• PubChem CID: 20820454
• Molecular Formula: C36H6ClF17N2O6
• Molecular Weight: 920.87 g/mol
• Exact Mass: 919.96
• IUPAC Name: 5-[4-[4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione
• SMILES: Cc1c(F)c(Cl)c(F)c(N2C(=O)c3c(F)c(F)c(Oc4c(F)c(F)c(-c5c(F)c(F)c(Oc6c(F)c(F)c7c(c6F)C(=O)N(C)C7=O)c(F)c5F)c(F)c4F)c(F)c3C2=O)c1F
• InChI: InChI=1S/C36H6ClF17N2O6/c1-3-11(38)10(37)21(48)28(12(3)39)56-35(59)7-9(36(56)60)20(47)30(27(54)18(7)45)62-32-24(51)15(42)5(16(43)25(32)52)4-13(40)22(49)31(23(50)14(4)41)61-29-19(46)8-6(17(44)26(29)53)33(57)55(2)34(8)58/h1-2H3
• InChIKey: XIIKTWURLDGWPT-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.87
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione?

The IUPAC name of 5-[4-[4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione (CID 20820454) is 5-[4-[4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione.

What is the SMILES notation for 5-[4-[4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione?

The canonical SMILES for 5-[4-[4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione is Cc1c(F)c(Cl)c(F)c(N2C(=O)c3c(F)c(F)c(Oc4c(F)c(F)c(-c5c(F)c(F)c(Oc6c(F)c(F)c7c(c6F)C(=O)N(C)C7=O)c(F)c5F)c(F)c4F)c(F)c3C2=O)c1F.

What is the InChIKey of 5-[4-[4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione?

The InChIKey is XIIKTWURLDGWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H6ClF17N2O6/c1-3-11(38)10(37)21(48)28(12(3)39)56-35(59)7-9(36(56)60)20(47)30(27(54)18(7)45)62-32-24(51)15(42)5(16(43)25(32)52)4-13(40)22(49)31(23(50)14(4)41)61-29-19(46)8-6(17(44)26(29)53)33(57)55(2)34(8)58/h1-2H3.

What are the key properties of 5-[4-[4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione?

5-[4-[4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione has a molecular weight of 920.87 g/mol, XLogP of 10.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione is sourced from PubChem (CID 20820454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).