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

C28H24BrN3O3 — CID 6195770

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

(4E)-5-(4-bromophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 6195770) has the molecular formula C28H24BrN3O3 and a molecular weight of 530.42 g/mol. Its IUPAC name is (4E)-5-(4-bromophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-bromophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 6195770
• Molecular Formula: C28H24BrN3O3
• Molecular Weight: 530.42 g/mol
• Exact Mass: 529.10
• IUPAC Name: (4E)-5-(4-bromophenyl)-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(Br)cc3)nc12
• InChI: InChI=1S/C28H24BrN3O3/c1-17-7-6-15-31-18(2)23(30-27(17)31)25(33)22-24(20-10-12-21(29)13-11-20)32(28(35)26(22)34)16-14-19-8-4-3-5-9-19/h3-13,15,24,33H,14,16H2,1-2H3/b25-22+
• InChIKey: NINBKEWJJACEQV-YYDJUVGSSA-N
• XLogP: 5.38
• TPSA: 74.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.42
LogP ≤ 5	5.38
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-(4-bromophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-bromophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 6195770) is (4E)-5-(4-bromophenyl)-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-(4-bromophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-bromophenyl)-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(Br)cc3)nc12.

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

The InChIKey is NINBKEWJJACEQV-YYDJUVGSSA-N. The full InChI is InChI=1S/C28H24BrN3O3/c1-17-7-6-15-31-18(2)23(30-27(17)31)25(33)22-24(20-10-12-21(29)13-11-20)32(28(35)26(22)34)16-14-19-8-4-3-5-9-19/h3-13,15,24,33H,14,16H2,1-2H3/b25-22+.

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

(4E)-5-(4-bromophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 530.42 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-bromophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6195770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).