3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-iodophenyl)-2H-pyrrol-5-one

C25H20IN3O4 — CID 3274357

About 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-iodophenyl)-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-iodophenyl)-2H-pyrrol-5-one (PubChem CID 3274357) has the molecular formula C25H20IN3O4 and a molecular weight of 553.36 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-iodophenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-iodophenyl)-2H-pyrrol-5-one
• PubChem CID: 3274357
• Molecular Formula: C25H20IN3O4
• Molecular Weight: 553.36 g/mol
• Exact Mass: 553.05
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-iodophenyl)-2H-pyrrol-5-one
• SMILES: O=C(C1=C(O)C(=O)N(CCCn2ccnc2)C1c1ccc(I)cc1)c1cc2ccccc2o1
• InChI: InChI=1S/C25H20IN3O4/c26-18-8-6-16(7-9-18)22-21(23(30)20-14-17-4-1-2-5-19(17)33-20)24(31)25(32)29(22)12-3-11-28-13-10-27-15-28/h1-2,4-10,13-15,22,31H,3,11-12H2
• InChIKey: BDKBAUVYCUXDCH-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 88.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.36
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-iodophenyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-iodophenyl)-2H-pyrrol-5-one (CID 3274357) is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-iodophenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-iodophenyl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-iodophenyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(CCCn2ccnc2)C1c1ccc(I)cc1)c1cc2ccccc2o1.

What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-iodophenyl)-2H-pyrrol-5-one?

The InChIKey is BDKBAUVYCUXDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20IN3O4/c26-18-8-6-16(7-9-18)22-21(23(30)20-14-17-4-1-2-5-19(17)33-20)24(31)25(32)29(22)12-3-11-28-13-10-27-15-28/h1-2,4-10,13-15,22,31H,3,11-12H2.

What are the key properties of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-iodophenyl)-2H-pyrrol-5-one?

3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-iodophenyl)-2H-pyrrol-5-one has a molecular weight of 553.36 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-iodophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3274357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).