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

C28H26ClNO4 — CID 108695146

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

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108695146) has the molecular formula C28H26ClNO4 and a molecular weight of 475.97 g/mol. Its IUPAC name is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108695146
• Molecular Formula: C28H26ClNO4
• Molecular Weight: 475.97 g/mol
• Exact Mass: 475.16
• IUPAC Name: (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C28H26ClNO4/c1-17(2)19-9-11-20(12-10-19)25-24(26(31)21-5-4-6-22(29)15-21)27(32)28(33)30(25)16-18-7-13-23(34-3)14-8-18/h4-15,17,25,31H,16H2,1-3H3/b26-24-
• InChIKey: WLJJOPLLLNHOQX-LCUIJRPUSA-N
• XLogP: 6.09
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.97
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108695146) is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is COc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2ccc(C(C)C)cc2)cc1.

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

The InChIKey is WLJJOPLLLNHOQX-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H26ClNO4/c1-17(2)19-9-11-20(12-10-19)25-24(26(31)21-5-4-6-22(29)15-21)27(32)28(33)30(25)16-18-7-13-23(34-3)14-8-18/h4-15,17,25,31H,16H2,1-3H3/b26-24-.

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

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 475.97 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108695146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).