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

C28H25Cl2NO6 — CID 108716328

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

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108716328) 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-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108716328
• 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-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3cc(C)cc(Cl)c3OC)C(=O)C(=O)N2c2ccc(C)c(Cl)c2)ccc1O
• InChI: InChI=1S/C28H25Cl2NO6/c1-5-37-22-12-16(7-9-21(22)32)24-23(25(33)18-10-14(2)11-20(30)27(18)36-4)26(34)28(35)31(24)17-8-6-15(3)19(29)13-17/h6-13,24,32-33H,5H2,1-4H3/b25-23+
• InChIKey: LQFHUWFFIAREOW-WJTDDFOZSA-N
• XLogP: 6.35
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.42
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
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-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108716328) is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cc(C)cc(Cl)c3OC)C(=O)C(=O)N2c2ccc(C)c(Cl)c2)ccc1O.

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

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

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

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 542.42 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 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-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108716328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).