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

C28H31N3O5 — CID 6150920

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

(E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate (PubChem CID 6150920) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is (E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate.

Molecular Properties

• Compound Name: (E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
• PubChem CID: 6150920
• Molecular Formula: C28H31N3O5
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.23
• IUPAC Name: (E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
• SMILES: CCOc1ccc(C2/C(=C(\[O-])c3ccc(C)cc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1OCC
• InChI: InChI=1S/C28H31N3O5/c1-4-35-22-12-11-21(17-23(22)36-5-2)25-24(26(32)20-9-7-19(3)8-10-20)27(33)28(34)31(25)15-6-14-30-16-13-29-18-30/h7-13,16-18,25H,4-6,14-15H2,1-3H3,(H,32,33)
• InChIKey: JQQQUTGWVDJRKJ-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 98.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	2.72
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate (CID 6150920) is (E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate.

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

The canonical SMILES for (E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate is CCOc1ccc(C2/C(=C(\[O-])c3ccc(C)cc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1OCC.

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

The InChIKey is JQQQUTGWVDJRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-4-35-22-12-11-21(17-23(22)36-5-2)25-24(26(32)20-9-7-19(3)8-10-20)27(33)28(34)31(25)15-6-14-30-16-13-29-18-30/h7-13,16-18,25H,4-6,14-15H2,1-3H3,(H,32,33).

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

(E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate has a molecular weight of 489.57 g/mol, XLogP of 2.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate is sourced from PubChem (CID 6150920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).