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

C27H20INO4 — CID 3319406

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

3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-iodophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one (PubChem CID 3319406) has the molecular formula C27H20INO4 and a molecular weight of 549.36 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-iodophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-iodophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
• PubChem CID: 3319406
• Molecular Formula: C27H20INO4
• Molecular Weight: 549.36 g/mol
• Exact Mass: 549.04
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-iodophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
• SMILES: O=C(C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccc(I)cc1)c1cc2ccccc2o1
• InChI: InChI=1S/C27H20INO4/c28-20-12-10-18(11-13-20)24-23(25(30)22-16-19-8-4-5-9-21(19)33-22)26(31)27(32)29(24)15-14-17-6-2-1-3-7-17/h1-13,16,24,31H,14-15H2
• InChIKey: JJTTXBRKRLBYEF-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.36
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-2-(4-iodophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-iodophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one (CID 3319406) is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-iodophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-iodophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccc(I)cc1)c1cc2ccccc2o1.

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

The InChIKey is JJTTXBRKRLBYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20INO4/c28-20-12-10-18(11-13-20)24-23(25(30)22-16-19-8-4-5-9-21(19)33-22)26(31)27(32)29(24)15-14-17-6-2-1-3-7-17/h1-13,16,24,31H,14-15H2.

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

3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-iodophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one has a molecular weight of 549.36 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-iodophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3319406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).