(4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione

C24H17Cl2FN2O4 — CID 1016125

About (4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione

(4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione (PubChem CID 1016125) has the molecular formula C24H17Cl2FN2O4 and a molecular weight of 487.31 g/mol. Its IUPAC name is (4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione.

Molecular Properties

• Compound Name: (4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
• PubChem CID: 1016125
• Molecular Formula: C24H17Cl2FN2O4
• Molecular Weight: 487.31 g/mol
• Exact Mass: 486.05
• IUPAC Name: (4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
• SMILES: COc1cc(/C=C2\C(=O)NN(c3ccc(F)cc3)C2=O)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H17Cl2FN2O4/c1-32-22-11-14(2-9-21(22)33-13-15-3-4-16(25)12-20(15)26)10-19-23(30)28-29(24(19)31)18-7-5-17(27)6-8-18/h2-12H,13H2,1H3,(H,28,30)/b19-10+
• InChIKey: XVJBAHGCYXCONL-VXLYETTFSA-N
• XLogP: 5.18
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.31
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione?

The IUPAC name of (4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione (CID 1016125) is (4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione.

What is the SMILES notation for (4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione?

The canonical SMILES for (4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione is COc1cc(/C=C2\C(=O)NN(c3ccc(F)cc3)C2=O)ccc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione?

The InChIKey is XVJBAHGCYXCONL-VXLYETTFSA-N. The full InChI is InChI=1S/C24H17Cl2FN2O4/c1-32-22-11-14(2-9-21(22)33-13-15-3-4-16(25)12-20(15)26)10-19-23(30)28-29(24(19)31)18-7-5-17(27)6-8-18/h2-12H,13H2,1H3,(H,28,30)/b19-10+.

What are the key properties of (4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione?

(4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione has a molecular weight of 487.31 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 1016125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).