2-methyl-5-[1,1,1-trifluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione

C27H19F3N2O5 — CID 21019079

About 2-methyl-5-[1,1,1-trifluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione

2-methyl-5-[1,1,1-trifluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (PubChem CID 21019079) has the molecular formula C27H19F3N2O5 and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-methyl-5-[1,1,1-trifluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-5-[1,1,1-trifluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
• PubChem CID: 21019079
• Molecular Formula: C27H19F3N2O5
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.12
• IUPAC Name: 2-methyl-5-[1,1,1-trifluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
• SMILES: Cc1ccc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)cc1O
• InChI: InChI=1S/C27H19F3N2O5/c1-13-4-7-16(12-21(13)33)32-24(36)18-9-6-15(11-20(18)25(32)37)26(2,27(28,29)30)14-5-8-17-19(10-14)23(35)31(3)22(17)34/h4-12,33H,1-3H3
• InChIKey: PPCWXVZZYZYRPY-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	4.60
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 2-methyl-5-[1,1,1-trifluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

The IUPAC name of 2-methyl-5-[1,1,1-trifluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (CID 21019079) is 2-methyl-5-[1,1,1-trifluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione.

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

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

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

The InChIKey is PPCWXVZZYZYRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N2O5/c1-13-4-7-16(12-21(13)33)32-24(36)18-9-6-15(11-20(18)25(32)37)26(2,27(28,29)30)14-5-8-17-19(10-14)23(35)31(3)22(17)34/h4-12,33H,1-3H3.

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

2-methyl-5-[1,1,1-trifluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione has a molecular weight of 508.45 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[1,1,1-trifluoro-2-[2-(3-hydroxy-4-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 21019079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).