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

C32H30N3O6+ — CID 4921284

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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4921284) has the molecular formula C32H30N3O6+ and a molecular weight of 552.61 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4921284
• Molecular Formula: C32H30N3O6+
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.21
• IUPAC Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(CCC[n+]2cc[nH]c2)C(c2ccc(OCc3ccccc3)cc2)C1=C(O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C32H29N3O6/c36-30(24-9-12-26-27(19-24)40-18-17-39-26)28-29(35(32(38)31(28)37)15-4-14-34-16-13-33-21-34)23-7-10-25(11-8-23)41-20-22-5-2-1-3-6-22/h1-3,5-13,16,19,21,29H,4,14-15,17-18,20H2,(H,36,37)/p+1
• InChIKey: OALSLFLWOLZFHU-UHFFFAOYSA-O
• XLogP: 4.16
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 4921284) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCC[n+]2cc[nH]c2)C(c2ccc(OCc3ccccc3)cc2)C1=C(O)c1ccc2c(c1)OCCO2.

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

The InChIKey is OALSLFLWOLZFHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H29N3O6/c36-30(24-9-12-26-27(19-24)40-18-17-39-26)28-29(35(32(38)31(28)37)15-4-14-34-16-13-33-21-34)23-7-10-25(11-8-23)41-20-22-5-2-1-3-6-22/h1-3,5-13,16,19,21,29H,4,14-15,17-18,20H2,(H,36,37)/p+1.

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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 552.61 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4921284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).