3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-iodophenyl)-2H-pyrrol-5-one

C24H23IN2O4 — CID 3492920

About 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-iodophenyl)-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-iodophenyl)-2H-pyrrol-5-one (PubChem CID 3492920) has the molecular formula C24H23IN2O4 and a molecular weight of 530.36 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-iodophenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-iodophenyl)-2H-pyrrol-5-one
• PubChem CID: 3492920
• Molecular Formula: C24H23IN2O4
• Molecular Weight: 530.36 g/mol
• Exact Mass: 530.07
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-iodophenyl)-2H-pyrrol-5-one
• SMILES: CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccc(I)cc1
• InChI: InChI=1S/C24H23IN2O4/c1-26(2)12-5-13-27-21(15-8-10-17(25)11-9-15)20(23(29)24(27)30)22(28)19-14-16-6-3-4-7-18(16)31-19/h3-4,6-11,14,21,29H,5,12-13H2,1-2H3
• InChIKey: BCHOSHCFSNIODE-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 73.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.36
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-iodophenyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-iodophenyl)-2H-pyrrol-5-one (CID 3492920) is 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-iodophenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-iodophenyl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-iodophenyl)-2H-pyrrol-5-one is CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccc(I)cc1.

What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-iodophenyl)-2H-pyrrol-5-one?

The InChIKey is BCHOSHCFSNIODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23IN2O4/c1-26(2)12-5-13-27-21(15-8-10-17(25)11-9-15)20(23(29)24(27)30)22(28)19-14-16-6-3-4-7-18(16)31-19/h3-4,6-11,14,21,29H,5,12-13H2,1-2H3.

What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-iodophenyl)-2H-pyrrol-5-one?

3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-iodophenyl)-2H-pyrrol-5-one has a molecular weight of 530.36 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-iodophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3492920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).