(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione

C25H25BrN3O5+ — CID 44655534

About (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione (PubChem CID 44655534) has the molecular formula C25H25BrN3O5+ and a molecular weight of 527.40 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
• PubChem CID: 44655534
• Molecular Formula: C25H25BrN3O5+
• Molecular Weight: 527.40 g/mol
• Exact Mass: 526.10
• IUPAC Name: (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1OC
• InChI: InChI=1S/C25H24BrN3O5/c1-33-19-9-6-17(14-20(19)34-2)22-21(23(30)16-4-7-18(26)8-5-16)24(31)25(32)29(22)12-3-11-28-13-10-27-15-28/h4-10,13-15,22H,3,11-12H2,1-2H3,(H,30,31)/p+1
• InChIKey: XALGSZXYPYSEJZ-UHFFFAOYSA-O
• XLogP: 3.59
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.40
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione (CID 44655534) is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1OC.

What is the InChIKey of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?

The InChIKey is XALGSZXYPYSEJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24BrN3O5/c1-33-19-9-6-17(14-20(19)34-2)22-21(23(30)16-4-7-18(26)8-5-16)24(31)25(32)29(22)12-3-11-28-13-10-27-15-28/h4-10,13-15,22H,3,11-12H2,1-2H3,(H,30,31)/p+1.

What are the key properties of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione has a molecular weight of 527.40 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 44655534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).