5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione

C28H30N3O6+ — CID 3320897

About 5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione

5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione (PubChem CID 3320897) has the molecular formula C28H30N3O6+ and a molecular weight of 504.56 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
• PubChem CID: 3320897
• Molecular Formula: C28H30N3O6+
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.21
• IUPAC Name: 5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1OC
• InChI: InChI=1S/C28H29N3O6/c1-17-13-20-14-19(6-7-21(20)37-17)26(32)24-25(18-5-8-22(35-2)23(15-18)36-3)31(28(34)27(24)33)11-4-10-30-12-9-29-16-30/h5-9,12,14-17,25H,4,10-11,13H2,1-3H3,(H,32,33)/p+1
• InChIKey: PXRBDRKRRFGIQR-UHFFFAOYSA-O
• XLogP: 3.15
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	3.15
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 5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?

The IUPAC name of 5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione (CID 3320897) is 5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione is COc1ccc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1OC.

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

The InChIKey is PXRBDRKRRFGIQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29N3O6/c1-17-13-20-14-19(6-7-21(20)37-17)26(32)24-25(18-5-8-22(35-2)23(15-18)36-3)31(28(34)27(24)33)11-4-10-30-12-9-29-16-30/h5-9,12,14-17,25H,4,10-11,13H2,1-3H3,(H,32,33)/p+1.

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

5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione has a molecular weight of 504.56 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 3320897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).