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

C25H19Cl2NO3 — CID 108682340

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

(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108682340) has the molecular formula C25H19Cl2NO3 and a molecular weight of 452.34 g/mol. Its IUPAC name is (4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108682340
• Molecular Formula: C25H19Cl2NO3
• Molecular Weight: 452.34 g/mol
• Exact Mass: 451.07
• IUPAC Name: (4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)c(Cl)c3)C2c2cccc(C)c2)cc1
• InChI: InChI=1S/C25H19Cl2NO3/c1-14-6-8-16(9-7-14)23(29)21-22(17-5-3-4-15(2)12-17)28(25(31)24(21)30)18-10-11-19(26)20(27)13-18/h3-13,22,29H,1-2H3/b23-21+
• InChIKey: UFOMGXQHRFVEKH-XTQSDGFTSA-N
• XLogP: 6.24
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.34
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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)-1-(3,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108682340) is (4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)c(Cl)c3)C2c2cccc(C)c2)cc1.

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

The InChIKey is UFOMGXQHRFVEKH-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H19Cl2NO3/c1-14-6-8-16(9-7-14)23(29)21-22(17-5-3-4-15(2)12-17)28(25(31)24(21)30)18-10-11-19(26)20(27)13-18/h3-13,22,29H,1-2H3/b23-21+.

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

(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 452.34 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108682340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).