(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione

C25H28Cl2N2O4 — CID 108600651

About (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione (PubChem CID 108600651) has the molecular formula C25H28Cl2N2O4 and a molecular weight of 491.42 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
• PubChem CID: 108600651
• Molecular Formula: C25H28Cl2N2O4
• Molecular Weight: 491.42 g/mol
• Exact Mass: 490.14
• IUPAC Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(Cl)c2OC)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H28Cl2N2O4/c1-5-28(6-2)11-12-29-21(16-7-9-17(26)10-8-16)20(23(31)25(29)32)22(30)18-13-15(3)14-19(27)24(18)33-4/h7-10,13-14,21,30H,5-6,11-12H2,1-4H3/b22-20+
• InChIKey: PDLCKDGQTVWFFT-LSDHQDQOSA-N
• XLogP: 5.07
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.42
LogP ≤ 5	5.07
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-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione (CID 108600651) is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(Cl)c2OC)C1c1ccc(Cl)cc1.

What is the InChIKey of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione?

The InChIKey is PDLCKDGQTVWFFT-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H28Cl2N2O4/c1-5-28(6-2)11-12-29-21(16-7-9-17(26)10-8-16)20(23(31)25(29)32)22(30)18-13-15(3)14-19(27)24(18)33-4/h7-10,13-14,21,30H,5-6,11-12H2,1-4H3/b22-20+.

What are the key properties of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione?

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione has a molecular weight of 491.42 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108600651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).