5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione

C26H27FN3O4+ — CID 3909755

About 5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione

5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione (PubChem CID 3909755) has the molecular formula C26H27FN3O4+ and a molecular weight of 464.52 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
• PubChem CID: 3909755
• Molecular Formula: C26H27FN3O4+
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.20
• IUPAC Name: 5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccccc2F)cc1
• InChI: InChI=1S/C26H26FN3O4/c1-2-16-34-19-10-8-18(9-11-19)24(31)22-23(20-6-3-4-7-21(20)27)30(26(33)25(22)32)14-5-13-29-15-12-28-17-29/h3-4,6-12,15,17,23H,2,5,13-14,16H2,1H3,(H,31,32)/p+1
• InChIKey: STNAKPBUDORVQV-UHFFFAOYSA-O
• XLogP: 3.74
• TPSA: 86.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?

The IUPAC name of 5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione (CID 3909755) is 5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?

The canonical SMILES for 5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccccc2F)cc1.

What is the InChIKey of 5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?

The InChIKey is STNAKPBUDORVQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26FN3O4/c1-2-16-34-19-10-8-18(9-11-19)24(31)22-23(20-6-3-4-7-21(20)27)30(26(33)25(22)32)14-5-13-29-15-12-28-17-29/h3-4,6-12,15,17,23H,2,5,13-14,16H2,1H3,(H,31,32)/p+1.

What are the key properties of 5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?

5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione has a molecular weight of 464.52 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 3909755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).