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

C26H27BrN3O4+ — CID 44655275

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

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 44655275) has the molecular formula C26H27BrN3O4+ and a molecular weight of 525.42 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 44655275
• Molecular Formula: C26H27BrN3O4+
• Molecular Weight: 525.42 g/mol
• Exact Mass: 524.12
• IUPAC Name: (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(C2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)c1
• InChI: InChI=1S/C26H26BrN3O4/c1-2-15-34-21-6-3-5-19(16-21)23-22(24(31)18-7-9-20(27)10-8-18)25(32)26(33)30(23)13-4-12-29-14-11-28-17-29/h3,5-11,14,16-17,23H,2,4,12-13,15H2,1H3,(H,31,32)/p+1
• InChIKey: DPKUYYMLOJBAKA-UHFFFAOYSA-O
• XLogP: 4.37
• TPSA: 86.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.42
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 44655275) is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(C2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)c1.

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

The InChIKey is DPKUYYMLOJBAKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26BrN3O4/c1-2-15-34-21-6-3-5-19(16-21)23-22(24(31)18-7-9-20(27)10-8-18)25(32)26(33)30(23)13-4-12-29-14-11-28-17-29/h3,5-11,14,16-17,23H,2,4,12-13,15H2,1H3,(H,31,32)/p+1.

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

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 525.42 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 44655275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).