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

C26H24N4O6 — CID 6058343

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

(E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate (PubChem CID 6058343) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate.

Molecular Properties

• Compound Name: (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
• PubChem CID: 6058343
• Molecular Formula: C26H24N4O6
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.17
• IUPAC Name: (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
• SMILES: C=CCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C26H24N4O6/c1-2-15-36-21-9-7-18(8-10-21)24(31)22-23(19-5-3-6-20(16-19)30(34)35)29(26(33)25(22)32)13-4-12-28-14-11-27-17-28/h2-3,5-11,14,16-17,23H,1,4,12-13,15H2,(H,31,32)
• InChIKey: HOYSTBQKQPAUDJ-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 132.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate?

The IUPAC name of (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate (CID 6058343) is (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate.

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

The canonical SMILES for (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate is C=CCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2cccc([N+](=O)[O-])c2)cc1.

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

The InChIKey is HOYSTBQKQPAUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6/c1-2-15-36-21-9-7-18(8-10-21)24(31)22-23(19-5-3-6-20(16-19)30(34)35)29(26(33)25(22)32)13-4-12-28-14-11-27-17-28/h2-3,5-11,14,16-17,23H,1,4,12-13,15H2,(H,31,32).

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

(E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate has a molecular weight of 488.50 g/mol, XLogP of 2.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate is sourced from PubChem (CID 6058343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).