2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione

C32H30FN3O5 — CID 58389291

About 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione (PubChem CID 58389291) has the molecular formula C32H30FN3O5 and a molecular weight of 555.61 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
• PubChem CID: 58389291
• Molecular Formula: C32H30FN3O5
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.22
• IUPAC Name: 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCN(c6ccc(F)cc6)CC5)cc4)c3C2=O)C(=O)C1
• InChI: InChI=1S/C32H30FN3O5/c33-23-8-10-24(11-9-23)35-16-14-34(15-17-35)19-21-4-6-22(7-5-21)20-41-29-3-1-2-26-30(29)32(40)36(31(26)39)27-13-12-25(37)18-28(27)38/h1-11,27H,12-20H2
• InChIKey: QETULUFRPJOVBI-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 87.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione (CID 58389291) is 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCN(c6ccc(F)cc6)CC5)cc4)c3C2=O)C(=O)C1.

What is the InChIKey of 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?

The InChIKey is QETULUFRPJOVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O5/c33-23-8-10-24(11-9-23)35-16-14-34(15-17-35)19-21-4-6-22(7-5-21)20-41-29-3-1-2-26-30(29)32(40)36(31(26)39)27-13-12-25(37)18-28(27)38/h1-11,27H,12-20H2.

What are the key properties of 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?

2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione has a molecular weight of 555.61 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 58389291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).