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

C24H6ClF9N2O5 — CID 20820457

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

5-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-4,6,7-trifluoro-2-methylisoindole-1,3-dione (PubChem CID 20820457) has the molecular formula C24H6ClF9N2O5 and a molecular weight of 608.76 g/mol. Its IUPAC name is 5-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-4,6,7-trifluoro-2-methylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-4,6,7-trifluoro-2-methylisoindole-1,3-dione
• PubChem CID: 20820457
• Molecular Formula: C24H6ClF9N2O5
• Molecular Weight: 608.76 g/mol
• Exact Mass: 607.98
• IUPAC Name: 5-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-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)c5c(c4F)C(=O)N(C)C5=O)c(F)c3C2=O)c1F
• InChI: InChI=1S/C24H6ClF9N2O5/c1-3-9(26)8(25)15(32)18(10(3)27)36-23(39)5-7(24(36)40)14(31)20(17(34)12(5)29)41-19-13(30)6-4(11(28)16(19)33)21(37)35(2)22(6)38/h1-2H3
• InChIKey: ZBCAFCKWIDSEGF-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.76
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 5-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-4,6,7-trifluoro-2-methylisoindole-1,3-dione (CID 20820457) is 5-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-4,6,7-trifluoro-2-methylisoindole-1,3-dione.

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

The canonical SMILES for 5-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-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)c5c(c4F)C(=O)N(C)C5=O)c(F)c3C2=O)c1F.

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

The InChIKey is ZBCAFCKWIDSEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H6ClF9N2O5/c1-3-9(26)8(25)15(32)18(10(3)27)36-23(39)5-7(24(36)40)14(31)20(17(34)12(5)29)41-19-13(30)6-4(11(28)16(19)33)21(37)35(2)22(6)38/h1-2H3.

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

5-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-4,6,7-trifluoro-2-methylisoindole-1,3-dione has a molecular weight of 608.76 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-4,6,7-trifluoro-2-methylisoindole-1,3-dione is sourced from PubChem (CID 20820457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).