(E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate

C26H24BrN3O4 — CID 6292345

About (E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate

(E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate (PubChem CID 6292345) has the molecular formula C26H24BrN3O4 and a molecular weight of 522.40 g/mol. Its IUPAC name is (E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate
• PubChem CID: 6292345
• Molecular Formula: C26H24BrN3O4
• Molecular Weight: 522.40 g/mol
• Exact Mass: 521.10
• IUPAC Name: (E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate
• SMILES: C=CCOc1cccc(C2/C(=C(\[O-])c3ccc(Br)cc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)c1
• InChI: InChI=1S/C26H24BrN3O4/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/h2-3,5-11,14,16-17,23H,1,4,12-13,15H2,(H,31,32)
• InChIKey: KAYHLPCDMWXMOB-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 89.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.40
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
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': 'isolated_alkene', '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 (E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate?

The IUPAC name of (E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate (CID 6292345) is (E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for (E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate?

The canonical SMILES for (E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate is C=CCOc1cccc(C2/C(=C(\[O-])c3ccc(Br)cc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)c1.

What is the InChIKey of (E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate?

The InChIKey is KAYHLPCDMWXMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O4/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/h2-3,5-11,14,16-17,23H,1,4,12-13,15H2,(H,31,32).

What are the key properties of (E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate?

(E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate has a molecular weight of 522.40 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 6292345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).