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-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione

C36H6ClF17N2O7 — CID 20820453

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-tetrafluorophenoxy]-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-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione (PubChem CID 20820453) has the molecular formula C36H6ClF17N2O7 and a molecular weight of 936.87 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-tetrafluorophenoxy]-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-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione
• PubChem CID: 20820453
• Molecular Formula: C36H6ClF17N2O7
• Molecular Weight: 936.87 g/mol
• Exact Mass: 935.96
• 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-tetrafluorophenoxy]-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(Oc5c(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/C36H6ClF17N2O7/c1-3-9(38)8(37)15(44)26(10(3)39)56-35(59)5-7(36(56)60)14(43)28(17(46)12(5)41)62-30-20(49)24(53)32(25(54)21(30)50)63-31-22(51)18(47)29(19(48)23(31)52)61-27-13(42)6-4(11(40)16(27)45)33(57)55(2)34(6)58/h1-2H3
• InChIKey: KDGLDOOVNYLAEU-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 102.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.87
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-tetrafluorophenoxy]-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-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione (CID 20820453) 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-tetrafluorophenoxy]-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-tetrafluorophenoxy]-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-tetrafluorophenoxy]-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(Oc5c(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-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione?

The InChIKey is KDGLDOOVNYLAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H6ClF17N2O7/c1-3-9(38)8(37)15(44)26(10(3)39)56-35(59)5-7(36(56)60)14(43)28(17(46)12(5)41)62-30-20(49)24(53)32(25(54)21(30)50)63-31-22(51)18(47)29(19(48)23(31)52)61-27-13(42)6-4(11(40)16(27)45)33(57)55(2)34(6)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-tetrafluorophenoxy]-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-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione has a molecular weight of 936.87 g/mol, XLogP of 10.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione is sourced from PubChem (CID 20820453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).