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

C33H23F3N2O4 — CID 20782878

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

2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (PubChem CID 20782878) has the molecular formula C33H23F3N2O4 and a molecular weight of 568.55 g/mol. Its IUPAC name is 2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-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-[4-(4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
• PubChem CID: 20782878
• Molecular Formula: C33H23F3N2O4
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.16
• IUPAC Name: 2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
• SMILES: Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2)cc1
• InChI: InChI=1S/C33H23F3N2O4/c1-18-4-6-19(7-5-18)20-8-12-23(13-9-20)38-30(41)25-15-11-22(17-27(25)31(38)42)32(2,33(34,35)36)21-10-14-24-26(16-21)29(40)37(3)28(24)39/h4-17H,1-3H3
• InChIKey: WLBNTIIUGFCIEO-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
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 2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-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-[4-(4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (CID 20782878) is 2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-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-[4-(4-methylphenyl)phenyl]-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-[4-(4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2)cc1.

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

The InChIKey is WLBNTIIUGFCIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F3N2O4/c1-18-4-6-19(7-5-18)20-8-12-23(13-9-20)38-30(41)25-15-11-22(17-27(25)31(38)42)32(2,33(34,35)36)21-10-14-24-26(16-21)29(40)37(3)28(24)39/h4-17H,1-3H3.

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

2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione has a molecular weight of 568.55 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 20782878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).