(4E)-5-(3,4-dichlorophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione

C28H23Cl2N3O3 — CID 6195769

About (4E)-5-(3,4-dichlorophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione

(4E)-5-(3,4-dichlorophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 6195769) has the molecular formula C28H23Cl2N3O3 and a molecular weight of 520.42 g/mol. Its IUPAC name is (4E)-5-(3,4-dichlorophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3,4-dichlorophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 6195769
• Molecular Formula: C28H23Cl2N3O3
• Molecular Weight: 520.42 g/mol
• Exact Mass: 519.11
• IUPAC Name: (4E)-5-(3,4-dichlorophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccn2c(C)c(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)C3c3ccc(Cl)c(Cl)c3)nc12
• InChI: InChI=1S/C28H23Cl2N3O3/c1-16-7-6-13-32-17(2)23(31-27(16)32)25(34)22-24(19-10-11-20(29)21(30)15-19)33(28(36)26(22)35)14-12-18-8-4-3-5-9-18/h3-11,13,15,24,34H,12,14H2,1-2H3/b25-22+
• InChIKey: BGPLXJVPJUNNEE-YYDJUVGSSA-N
• XLogP: 5.92
• TPSA: 74.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	5.92
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 (4E)-5-(3,4-dichlorophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3,4-dichlorophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 6195769) is (4E)-5-(3,4-dichlorophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(3,4-dichlorophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(3,4-dichlorophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is Cc1cccn2c(C)c(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)C3c3ccc(Cl)c(Cl)c3)nc12.

What is the InChIKey of (4E)-5-(3,4-dichlorophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The InChIKey is BGPLXJVPJUNNEE-YYDJUVGSSA-N. The full InChI is InChI=1S/C28H23Cl2N3O3/c1-16-7-6-13-32-17(2)23(31-27(16)32)25(34)22-24(19-10-11-20(29)21(30)15-19)33(28(36)26(22)35)14-12-18-8-4-3-5-9-18/h3-11,13,15,24,34H,12,14H2,1-2H3/b25-22+.

What are the key properties of (4E)-5-(3,4-dichlorophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

(4E)-5-(3,4-dichlorophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 520.42 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3,4-dichlorophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6195769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).