5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione

C25H23ClN3O5+ — CID 4978325

About 5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione

5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione (PubChem CID 4978325) has the molecular formula C25H23ClN3O5+ and a molecular weight of 480.93 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
• PubChem CID: 4978325
• Molecular Formula: C25H23ClN3O5+
• Molecular Weight: 480.93 g/mol
• Exact Mass: 480.13
• IUPAC Name: 5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(CCC[n+]2cc[nH]c2)C(c2cccc(Cl)c2)C1=C(O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H22ClN3O5/c26-18-4-1-3-16(13-18)22-21(23(30)17-5-6-19-20(14-17)34-12-11-33-19)24(31)25(32)29(22)9-2-8-28-10-7-27-15-28/h1,3-7,10,13-15,22H,2,8-9,11-12H2,(H,30,31)/p+1
• InChIKey: HMQUHODLTHLETQ-UHFFFAOYSA-O
• XLogP: 3.24
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.93
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
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 5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione (CID 4978325) is 5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione is O=C1C(=O)N(CCC[n+]2cc[nH]c2)C(c2cccc(Cl)c2)C1=C(O)c1ccc2c(c1)OCCO2.

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

The InChIKey is HMQUHODLTHLETQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22ClN3O5/c26-18-4-1-3-16(13-18)22-21(23(30)17-5-6-19-20(14-17)34-12-11-33-19)24(31)25(32)29(22)9-2-8-28-10-7-27-15-28/h1,3-7,10,13-15,22H,2,8-9,11-12H2,(H,30,31)/p+1.

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

5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione has a molecular weight of 480.93 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 4978325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).