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

C33H31FN2O5 — CID 58388972

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

2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione (PubChem CID 58388972) has the molecular formula C33H31FN2O5 and a molecular weight of 554.62 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
• PubChem CID: 58388972
• Molecular Formula: C33H31FN2O5
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.22
• IUPAC Name: 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCC(c6ccc(F)cc6)CC5)cc4)c3C2=O)C(=O)C1
• InChI: InChI=1S/C33H31FN2O5/c34-25-10-8-23(9-11-25)24-14-16-35(17-15-24)19-21-4-6-22(7-5-21)20-41-30-3-1-2-27-31(30)33(40)36(32(27)39)28-13-12-26(37)18-29(28)38/h1-11,24,28H,12-20H2
• InChIKey: OVHIAIFBRHXGFA-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione (CID 58388972) is 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCC(c6ccc(F)cc6)CC5)cc4)c3C2=O)C(=O)C1.

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

The InChIKey is OVHIAIFBRHXGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN2O5/c34-25-10-8-23(9-11-25)24-14-16-35(17-15-24)19-21-4-6-22(7-5-21)20-41-30-3-1-2-27-31(30)33(40)36(32(27)39)28-13-12-26(37)18-29(28)38/h1-11,24,28H,12-20H2.

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

2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione has a molecular weight of 554.62 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 58388972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).