5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

C27H16F6N2O5 — CID 22956804

About 5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 22956804) has the molecular formula C27H16F6N2O5 and a molecular weight of 562.42 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
• PubChem CID: 22956804
• Molecular Formula: C27H16F6N2O5
• Molecular Weight: 562.42 g/mol
• Exact Mass: 562.10
• IUPAC Name: 5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
• SMILES: Cc1ccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1O
• InChI: InChI=1S/C27H16F6N2O5/c1-12-3-6-15(11-20(12)36)35-23(39)17-8-5-14(10-19(17)24(35)40)25(26(28,29)30,27(31,32)33)13-4-7-16-18(9-13)22(38)34(2)21(16)37/h3-11,36H,1-2H3
• InChIKey: XYCXPULZKKTMBY-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.42
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?

The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (CID 22956804) is 5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.

What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?

The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is Cc1ccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1O.

What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?

The InChIKey is XYCXPULZKKTMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F6N2O5/c1-12-3-6-15(11-20(12)36)35-23(39)17-8-5-14(10-19(17)24(35)40)25(26(28,29)30,27(31,32)33)13-4-7-16-18(9-13)22(38)34(2)21(16)37/h3-11,36H,1-2H3.

What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?

5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 562.42 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 22956804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).