(4E)-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C26H24FN3O4 — CID 6023782

About (4E)-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

(4E)-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 6023782) has the molecular formula C26H24FN3O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is (4E)-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 6023782
• Molecular Formula: C26H24FN3O4
• Molecular Weight: 461.49 g/mol
• Exact Mass: 461.18
• IUPAC Name: (4E)-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)C2c2cccc(F)c2)cc1
• InChI: InChI=1S/C26H24FN3O4/c1-2-15-34-21-9-7-18(8-10-21)24(31)22-23(19-5-3-6-20(27)16-19)30(26(33)25(22)32)13-4-12-29-14-11-28-17-29/h2-3,5-11,14,16-17,23,31H,1,4,12-13,15H2/b24-22+
• InChIKey: NTCIPKQXGKDDIF-ZNTNEXAZSA-N
• XLogP: 4.10
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.49
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 6023782) is (4E)-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)C2c2cccc(F)c2)cc1.

What is the InChIKey of (4E)-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is NTCIPKQXGKDDIF-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H24FN3O4/c1-2-15-34-21-9-7-18(8-10-21)24(31)22-23(19-5-3-6-20(27)16-19)30(26(33)25(22)32)13-4-12-29-14-11-28-17-29/h2-3,5-11,14,16-17,23,31H,1,4,12-13,15H2/b24-22+.

What are the key properties of (4E)-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

(4E)-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 461.49 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6023782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).