(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C26H27FN2O6 — CID 6052608

About (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 6052608) has the molecular formula C26H27FN2O6 and a molecular weight of 482.51 g/mol. Its IUPAC name is (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 6052608
• Molecular Formula: C26H27FN2O6
• Molecular Weight: 482.51 g/mol
• Exact Mass: 482.19
• IUPAC Name: (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(CCCN2CCOCC2)C(c2ccccc2F)/C1=C(/O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H27FN2O6/c27-19-5-2-1-4-18(19)23-22(24(30)17-6-7-20-21(16-17)35-15-14-34-20)25(31)26(32)29(23)9-3-8-28-10-12-33-13-11-28/h1-2,4-7,16,23,30H,3,8-15H2/b24-22-
• InChIKey: ZSMFWFPHFKVOTE-GYHWCHFESA-N
• XLogP: 2.74
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.51
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 6052608) is (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCN2CCOCC2)C(c2ccccc2F)/C1=C(/O)c1ccc2c(c1)OCCO2.

What is the InChIKey of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is ZSMFWFPHFKVOTE-GYHWCHFESA-N. The full InChI is InChI=1S/C26H27FN2O6/c27-19-5-2-1-4-18(19)23-22(24(30)17-6-7-20-21(16-17)35-15-14-34-20)25(31)26(32)29(23)9-3-8-28-10-12-33-13-11-28/h1-2,4-7,16,23,30H,3,8-15H2/b24-22-.

What are the key properties of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 482.51 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6052608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).