4-[3-(5-bromo-1-benzofuran-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile

C24H13BrN2O5 — CID 108655536

About 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile

4-[3-(5-bromo-1-benzofuran-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile (PubChem CID 108655536) has the molecular formula C24H13BrN2O5 and a molecular weight of 489.28 g/mol. Its IUPAC name is 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile
• PubChem CID: 108655536
• Molecular Formula: C24H13BrN2O5
• Molecular Weight: 489.28 g/mol
• Exact Mass: 488.00
• IUPAC Name: 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile
• SMILES: N#Cc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccco2)cc1
• InChI: InChI=1S/C24H13BrN2O5/c25-15-5-8-17-14(10-15)11-19(32-17)22(28)20-21(18-2-1-9-31-18)27(24(30)23(20)29)16-6-3-13(12-26)4-7-16/h1-11,21,29H
• InChIKey: SQCFZPGUVFTEBG-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 107.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.28
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile?

The IUPAC name of 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile (CID 108655536) is 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile.

What is the SMILES notation for 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile?

The canonical SMILES for 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile is N#Cc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccco2)cc1.

What is the InChIKey of 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile?

The InChIKey is SQCFZPGUVFTEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13BrN2O5/c25-15-5-8-17-14(10-15)11-19(32-17)22(28)20-21(18-2-1-9-31-18)27(24(30)23(20)29)16-6-3-13(12-26)4-7-16/h1-11,21,29H.

What are the key properties of 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile?

4-[3-(5-bromo-1-benzofuran-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile has a molecular weight of 489.28 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 108655536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).