3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one

C26H19ClN2O5 — CID 108578328

About 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one

3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108578328) has the molecular formula C26H19ClN2O5 and a molecular weight of 474.90 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
• PubChem CID: 108578328
• Molecular Formula: C26H19ClN2O5
• Molecular Weight: 474.90 g/mol
• Exact Mass: 474.10
• IUPAC Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
• SMILES: COc1cccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2Cc2ccncc2)c1
• InChI: InChI=1S/C26H19ClN2O5/c1-33-19-4-2-3-16(12-19)23-22(24(30)21-13-17-11-18(27)5-6-20(17)34-21)25(31)26(32)29(23)14-15-7-9-28-10-8-15/h2-13,23,31H,14H2,1H3
• InChIKey: OUTOKMJEABBFHJ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.90
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (CID 108578328) is 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is COc1cccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2Cc2ccncc2)c1.

What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?

The InChIKey is OUTOKMJEABBFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O5/c1-33-19-4-2-3-16(12-19)23-22(24(30)21-13-17-11-18(27)5-6-20(17)34-21)25(31)26(32)29(23)14-15-7-9-28-10-8-15/h2-13,23,31H,14H2,1H3.

What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?

3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 474.90 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108578328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).