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

C28H25Cl2NO6 — CID 108704353

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

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108704353) has the molecular formula C28H25Cl2NO6 and a molecular weight of 542.42 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108704353
• Molecular Formula: C28H25Cl2NO6
• Molecular Weight: 542.42 g/mol
• Exact Mass: 541.11
• IUPAC Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3cc(C)cc(Cl)c3OC)C(=O)C(=O)N2c2cccc(Cl)c2)ccc1OC
• InChI: InChI=1S/C28H25Cl2NO6/c1-5-37-22-13-16(9-10-21(22)35-3)24-23(25(32)19-11-15(2)12-20(30)27(19)36-4)26(33)28(34)31(24)18-8-6-7-17(29)14-18/h6-14,24,32H,5H2,1-4H3/b25-23+
• InChIKey: HYIDESAVXBHGOM-WJTDDFOZSA-N
• XLogP: 6.34
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.42
LogP ≤ 5	6.34
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': '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]-1-(3-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108704353) is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cc(C)cc(Cl)c3OC)C(=O)C(=O)N2c2cccc(Cl)c2)ccc1OC.

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

The InChIKey is HYIDESAVXBHGOM-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25Cl2NO6/c1-5-37-22-13-16(9-10-21(22)35-3)24-23(25(32)19-11-15(2)12-20(30)27(19)36-4)26(33)28(34)31(24)18-8-6-7-17(29)14-18/h6-14,24,32H,5H2,1-4H3/b25-23+.

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

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 542.42 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108704353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).