methyl 4-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate

C27H26N3O7+ — CID 4978117

About methyl 4-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 4978117) has the molecular formula C27H26N3O7+ and a molecular weight of 504.52 g/mol. Its IUPAC name is methyl 4-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 4978117
• Molecular Formula: C27H26N3O7+
• Molecular Weight: 504.52 g/mol
• Exact Mass: 504.18
• IUPAC Name: methyl 4-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1
• InChI: InChI=1S/C27H25N3O7/c1-35-27(34)18-5-3-17(4-6-18)23-22(24(31)19-7-8-20-21(15-19)37-14-13-36-20)25(32)26(33)30(23)11-2-10-29-12-9-28-16-29/h3-9,12,15-16,23H,2,10-11,13-14H2,1H3,(H,31,32)/p+1
• InChIKey: ICDGUXOYTKFMNL-UHFFFAOYSA-O
• XLogP: 2.37
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.52
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 methyl 4-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 4978117) is methyl 4-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate?

The canonical SMILES for methyl 4-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1.

What is the InChIKey of methyl 4-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate?

The InChIKey is ICDGUXOYTKFMNL-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H25N3O7/c1-35-27(34)18-5-3-17(4-6-18)23-22(24(31)19-7-8-20-21(15-19)37-14-13-36-20)25(32)26(33)30(23)11-2-10-29-12-9-28-16-29/h3-9,12,15-16,23H,2,10-11,13-14H2,1H3,(H,31,32)/p+1.

What are the key properties of methyl 4-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate?

methyl 4-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 504.52 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 4978117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).