(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione

C24H14Cl2FNO5 — CID 108680625

About (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108680625) has the molecular formula C24H14Cl2FNO5 and a molecular weight of 486.28 g/mol. Its IUPAC name is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
• PubChem CID: 108680625
• Molecular Formula: C24H14Cl2FNO5
• Molecular Weight: 486.28 g/mol
• Exact Mass: 485.02
• IUPAC Name: (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2cc(Cl)cc(Cl)c2)C(c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H14Cl2FNO5/c25-13-8-14(26)10-15(9-13)28-21(16-3-1-2-4-17(16)27)20(23(30)24(28)31)22(29)12-5-6-18-19(7-12)33-11-32-18/h1-10,21,29H,11H2/b22-20+
• InChIKey: RALNXFTTXUMQCJ-LSDHQDQOSA-N
• XLogP: 5.49
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.28
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione (CID 108680625) is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2cc(Cl)cc(Cl)c2)C(c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCO2.

What is the InChIKey of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione?

The InChIKey is RALNXFTTXUMQCJ-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H14Cl2FNO5/c25-13-8-14(26)10-15(9-13)28-21(16-3-1-2-4-17(16)27)20(23(30)24(28)31)22(29)12-5-6-18-19(7-12)33-11-32-18/h1-10,21,29H,11H2/b22-20+.

What are the key properties of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione?

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 486.28 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108680625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).