(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione

C28H30FN3O4 — CID 6170949

About (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6170949) has the molecular formula C28H30FN3O4 and a molecular weight of 491.56 g/mol. Its IUPAC name is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6170949
• Molecular Formula: C28H30FN3O4
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.22
• IUPAC Name: (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1cccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1
• InChI: InChI=1S/C28H30FN3O4/c1-2-3-4-17-36-23-8-5-7-21(18-23)25-24(26(33)20-9-11-22(29)12-10-20)27(34)28(35)32(25)15-6-14-31-16-13-30-19-31/h5,7-13,16,18-19,25,33H,2-4,6,14-15,17H2,1H3/b26-24+
• InChIKey: FFNBTISVHBXDMQ-SHHOIMCASA-N
• XLogP: 5.10
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	5.10
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': 'Aliphatic_long_chain', '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 (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (CID 6170949) is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1cccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1.

What is the InChIKey of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is FFNBTISVHBXDMQ-SHHOIMCASA-N. The full InChI is InChI=1S/C28H30FN3O4/c1-2-3-4-17-36-23-8-5-7-21(18-23)25-24(26(33)20-9-11-22(29)12-10-20)27(34)28(35)32(25)15-6-14-31-16-13-30-19-31/h5,7-13,16,18-19,25,33H,2-4,6,14-15,17H2,1H3/b26-24+.

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

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 491.56 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6170949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).