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

C31H35N3O5 — CID 4921246

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

[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (PubChem CID 4921246) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.

Molecular Properties

• Compound Name: [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
• PubChem CID: 4921246
• Molecular Formula: C31H35N3O5
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.26
• IUPAC Name: [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
• SMILES: CCCCCOc1cccc(C2C(=C([O-])c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)c1
• InChI: InChI=1S/C31H35N3O5/c1-3-4-5-16-38-25-9-6-8-22(19-25)28-27(29(35)23-10-11-26-24(18-23)17-21(2)39-26)30(36)31(37)34(28)14-7-13-33-15-12-32-20-33/h6,8-12,15,18-21,28H,3-5,7,13-14,16-17H2,1-2H3,(H,35,36)
• InChIKey: KPQJNNRSDZIYJW-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 98.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	3.51
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': 'Aliphatic_long_chain', '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 [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

The IUPAC name of [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (CID 4921246) is [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.

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

The canonical SMILES for [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is CCCCCOc1cccc(C2C(=C([O-])c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)c1.

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

The InChIKey is KPQJNNRSDZIYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5/c1-3-4-5-16-38-25-9-6-8-22(19-25)28-27(29(35)23-10-11-26-24(18-23)17-21(2)39-26)30(36)31(37)34(28)14-7-13-33-15-12-32-20-33/h6,8-12,15,18-21,28H,3-5,7,13-14,16-17H2,1-2H3,(H,35,36).

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

[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate has a molecular weight of 529.64 g/mol, XLogP of 3.51, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is sourced from PubChem (CID 4921246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).