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

C27H28N3O5+ — CID 44660548

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

(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 44660548) has the molecular formula C27H28N3O5+ and a molecular weight of 474.54 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 44660548
• Molecular Formula: C27H28N3O5+
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.20
• IUPAC Name: (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)c1
• InChI: InChI=1S/C27H27N3O5/c1-17-13-20-14-19(7-8-22(20)35-17)25(31)23-24(18-5-3-6-21(15-18)34-2)30(27(33)26(23)32)11-4-10-29-12-9-28-16-29/h3,5-9,12,14-17,24H,4,10-11,13H2,1-2H3,(H,31,32)/p+1
• InChIKey: IPZYPMUCEXTMJD-UHFFFAOYSA-O
• XLogP: 3.15
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	3.15
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 (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 44660548) is (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)c1.

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

The InChIKey is IPZYPMUCEXTMJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27N3O5/c1-17-13-20-14-19(7-8-22(20)35-17)25(31)23-24(18-5-3-6-21(15-18)34-2)30(27(33)26(23)32)11-4-10-29-12-9-28-16-29/h3,5-9,12,14-17,24H,4,10-11,13H2,1-2H3,(H,31,32)/p+1.

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

(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 474.54 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 44660548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).