(4E)-5-(4-chlorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione

C27H22Cl3NO6 — CID 108694842

About (4E)-5-(4-chlorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione

(4E)-5-(4-chlorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108694842) has the molecular formula C27H22Cl3NO6 and a molecular weight of 562.83 g/mol. Its IUPAC name is (4E)-5-(4-chlorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-chlorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108694842
• Molecular Formula: C27H22Cl3NO6
• Molecular Weight: 562.83 g/mol
• Exact Mass: 561.05
• IUPAC Name: (4E)-5-(4-chlorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)c(Cl)c3OC)C2c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H22Cl3NO6/c1-35-17-10-4-14(5-11-17)13-31-22(15-6-8-16(28)9-7-15)20(24(33)27(31)34)23(32)18-12-19(29)26(37-3)21(30)25(18)36-2/h4-12,22,32H,13H2,1-3H3/b23-20+
• InChIKey: PWXIDUQZPYHFCA-BSYVCWPDSA-N
• XLogP: 6.29
• 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	562.83
LogP ≤ 5	6.29
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)-5-(4-chlorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-chlorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108694842) is (4E)-5-(4-chlorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-chlorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione is COc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)c(Cl)c3OC)C2c2ccc(Cl)cc2)cc1.

What is the InChIKey of (4E)-5-(4-chlorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The InChIKey is PWXIDUQZPYHFCA-BSYVCWPDSA-N. The full InChI is InChI=1S/C27H22Cl3NO6/c1-35-17-10-4-14(5-11-17)13-31-22(15-6-8-16(28)9-7-15)20(24(33)27(31)34)23(32)18-12-19(29)26(37-3)21(30)25(18)36-2/h4-12,22,32H,13H2,1-3H3/b23-20+.

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

(4E)-5-(4-chlorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 562.83 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-chlorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108694842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).