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

C28H25Cl2NO7 — CID 108716004

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

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108716004) has the molecular formula C28H25Cl2NO7 and a molecular weight of 558.41 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108716004
• Molecular Formula: C28H25Cl2NO7
• Molecular Weight: 558.41 g/mol
• Exact Mass: 557.10
• IUPAC Name: (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3cc(OC)c(Cl)cc3OC)C(=O)C(=O)N2c2cc(Cl)ccc2C)ccc1O
• InChI: InChI=1S/C28H25Cl2NO7/c1-5-38-23-10-15(7-9-20(23)32)25-24(26(33)17-12-22(37-4)18(30)13-21(17)36-3)27(34)28(35)31(25)19-11-16(29)8-6-14(19)2/h6-13,25,32-33H,5H2,1-4H3/b26-24+
• InChIKey: UDBSKUGBESCTCR-SHHOIMCASA-N
• XLogP: 6.05
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.41
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108716004) is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cc(OC)c(Cl)cc3OC)C(=O)C(=O)N2c2cc(Cl)ccc2C)ccc1O.

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

The InChIKey is UDBSKUGBESCTCR-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25Cl2NO7/c1-5-38-23-10-15(7-9-20(23)32)25-24(26(33)17-12-22(37-4)18(30)13-21(17)36-3)27(34)28(35)31(25)19-11-16(29)8-6-14(19)2/h6-13,25,32-33H,5H2,1-4H3/b26-24+.

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

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 558.41 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108716004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).