[2-(3,4-dichlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate

C26H23Cl2N3O4 — CID 4978334

About [2-(3,4-dichlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate

[2-(3,4-dichlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (PubChem CID 4978334) has the molecular formula C26H23Cl2N3O4 and a molecular weight of 512.39 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.

Molecular Properties

• Compound Name: [2-(3,4-dichlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
• PubChem CID: 4978334
• Molecular Formula: C26H23Cl2N3O4
• Molecular Weight: 512.39 g/mol
• Exact Mass: 511.11
• IUPAC Name: [2-(3,4-dichlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
• SMILES: CC1Cc2cc(C([O-])=C3C(=O)C(=O)N(CCC[n+]4cc[nH]c4)C3c3ccc(Cl)c(Cl)c3)ccc2O1
• InChI: InChI=1S/C26H23Cl2N3O4/c1-15-11-18-12-17(4-6-21(18)35-15)24(32)22-23(16-3-5-19(27)20(28)13-16)31(26(34)25(22)33)9-2-8-30-10-7-29-14-30/h3-7,10,12-15,23H,2,8-9,11H2,1H3,(H,32,33)
• InChIKey: RCEDOZYEZUFYSG-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 89.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	3.25
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

The IUPAC name of [2-(3,4-dichlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (CID 4978334) is [2-(3,4-dichlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.

What is the SMILES notation for [2-(3,4-dichlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

The canonical SMILES for [2-(3,4-dichlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is CC1Cc2cc(C([O-])=C3C(=O)C(=O)N(CCC[n+]4cc[nH]c4)C3c3ccc(Cl)c(Cl)c3)ccc2O1.

What is the InChIKey of [2-(3,4-dichlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

The InChIKey is RCEDOZYEZUFYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O4/c1-15-11-18-12-17(4-6-21(18)35-15)24(32)22-23(16-3-5-19(27)20(28)13-16)31(26(34)25(22)33)9-2-8-30-10-7-29-14-30/h3-7,10,12-15,23H,2,8-9,11H2,1H3,(H,32,33).

What are the key properties of [2-(3,4-dichlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

[2-(3,4-dichlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate has a molecular weight of 512.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dichlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is sourced from PubChem (CID 4978334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).