3-(1-benzofuran-2-carbonyl)-1-(4-ethoxyphenyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one

C26H21NO6 — CID 108609405

About 3-(1-benzofuran-2-carbonyl)-1-(4-ethoxyphenyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-1-(4-ethoxyphenyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one (PubChem CID 108609405) has the molecular formula C26H21NO6 and a molecular weight of 443.46 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-(4-ethoxyphenyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-1-(4-ethoxyphenyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
• PubChem CID: 108609405
• Molecular Formula: C26H21NO6
• Molecular Weight: 443.46 g/mol
• Exact Mass: 443.14
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-1-(4-ethoxyphenyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
• SMILES: CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(C)o2)cc1
• InChI: InChI=1S/C26H21NO6/c1-3-31-18-11-9-17(10-12-18)27-23(20-13-8-15(2)32-20)22(25(29)26(27)30)24(28)21-14-16-6-4-5-7-19(16)33-21/h4-14,23,29H,3H2,1-2H3
• InChIKey: WFHFUOHUHCTJCB-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.46
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-(4-ethoxyphenyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-(4-ethoxyphenyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one (CID 108609405) is 3-(1-benzofuran-2-carbonyl)-1-(4-ethoxyphenyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-(4-ethoxyphenyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one is CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(C)o2)cc1.

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

The InChIKey is WFHFUOHUHCTJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO6/c1-3-31-18-11-9-17(10-12-18)27-23(20-13-8-15(2)32-20)22(25(29)26(27)30)24(28)21-14-16-6-4-5-7-19(16)33-21/h4-14,23,29H,3H2,1-2H3.

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

3-(1-benzofuran-2-carbonyl)-1-(4-ethoxyphenyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one has a molecular weight of 443.46 g/mol, XLogP of 5.52, 6 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)-1-(4-ethoxyphenyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108609405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).