5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2,3,4,6-tetramethylphenyl)isoindole-1,3-dione

C29H20F6N2O4 — CID 122608324

About 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2,3,4,6-tetramethylphenyl)isoindole-1,3-dione

5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2,3,4,6-tetramethylphenyl)isoindole-1,3-dione (PubChem CID 122608324) has the molecular formula C29H20F6N2O4 and a molecular weight of 574.48 g/mol. Its IUPAC name is 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2,3,4,6-tetramethylphenyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2,3,4,6-tetramethylphenyl)isoindole-1,3-dione
• PubChem CID: 122608324
• Molecular Formula: C29H20F6N2O4
• Molecular Weight: 574.48 g/mol
• Exact Mass: 574.13
• IUPAC Name: 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2,3,4,6-tetramethylphenyl)isoindole-1,3-dione
• SMILES: Cc1cc(C)c(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)NC5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c(C)c1C
• InChI: InChI=1S/C29H20F6N2O4/c1-12-9-13(2)22(15(4)14(12)3)37-25(40)19-8-6-17(11-21(19)26(37)41)27(28(30,31)32,29(33,34)35)16-5-7-18-20(10-16)24(39)36-23(18)38/h5-11H,1-4H3,(H,36,38,39)
• InChIKey: PVRYJMMYOTYLIY-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.48
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2,3,4,6-tetramethylphenyl)isoindole-1,3-dione?

The IUPAC name of 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2,3,4,6-tetramethylphenyl)isoindole-1,3-dione (CID 122608324) is 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2,3,4,6-tetramethylphenyl)isoindole-1,3-dione.

What is the SMILES notation for 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2,3,4,6-tetramethylphenyl)isoindole-1,3-dione?

The canonical SMILES for 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2,3,4,6-tetramethylphenyl)isoindole-1,3-dione is Cc1cc(C)c(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)NC5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c(C)c1C.

What is the InChIKey of 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2,3,4,6-tetramethylphenyl)isoindole-1,3-dione?

The InChIKey is PVRYJMMYOTYLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F6N2O4/c1-12-9-13(2)22(15(4)14(12)3)37-25(40)19-8-6-17(11-21(19)26(37)41)27(28(30,31)32,29(33,34)35)16-5-7-18-20(10-16)24(39)36-23(18)38/h5-11H,1-4H3,(H,36,38,39).

What are the key properties of 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2,3,4,6-tetramethylphenyl)isoindole-1,3-dione?

5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2,3,4,6-tetramethylphenyl)isoindole-1,3-dione has a molecular weight of 574.48 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2,3,4,6-tetramethylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 122608324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).