(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione

C27H23Cl2NO5 — CID 108694694

About (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione

(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108694694) has the molecular formula C27H23Cl2NO5 and a molecular weight of 512.39 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108694694
• Molecular Formula: C27H23Cl2NO5
• Molecular Weight: 512.39 g/mol
• Exact Mass: 511.10
• IUPAC Name: (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccc3OC)C2c2ccc(Cl)cc2)ccc1Cl
• InChI: InChI=1S/C27H23Cl2NO5/c1-3-35-22-14-17(10-13-20(22)29)25(31)23-24(16-8-11-19(28)12-9-16)30(27(33)26(23)32)15-18-6-4-5-7-21(18)34-2/h4-14,24,31H,3,15H2,1-2H3/b25-23-
• InChIKey: ALFMHLLHHDMVAZ-BZZOAKBMSA-N
• XLogP: 6.02
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	6.02
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 (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108694694) is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccc3OC)C2c2ccc(Cl)cc2)ccc1Cl.

What is the InChIKey of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The InChIKey is ALFMHLLHHDMVAZ-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H23Cl2NO5/c1-3-35-22-14-17(10-13-20(22)29)25(31)23-24(16-8-11-19(28)12-9-16)30(27(33)26(23)32)15-18-6-4-5-7-21(18)34-2/h4-14,24,31H,3,15H2,1-2H3/b25-23-.

What are the key properties of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 512.39 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108694694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).