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

C25H16Cl2N2O4 — CID 108600351

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

3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108600351) has the molecular formula C25H16Cl2N2O4 and a molecular weight of 479.32 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
• PubChem CID: 108600351
• Molecular Formula: C25H16Cl2N2O4
• Molecular Weight: 479.32 g/mol
• Exact Mass: 478.05
• IUPAC Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
• SMILES: O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(Cl)cc1)c1cc2cc(Cl)ccc2o1
• InChI: InChI=1S/C25H16Cl2N2O4/c26-17-5-3-15(4-6-17)22-21(23(30)20-11-16-10-18(27)7-8-19(16)33-20)24(31)25(32)29(22)13-14-2-1-9-28-12-14/h1-12,22,31H,13H2
• InChIKey: LSBIKPSXOKXCGJ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 83.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.32
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 108600351) is 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(Cl)cc1)c1cc2cc(Cl)ccc2o1.

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

The InChIKey is LSBIKPSXOKXCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N2O4/c26-17-5-3-15(4-6-17)22-21(23(30)20-11-16-10-18(27)7-8-19(16)33-20)24(31)25(32)29(22)13-14-2-1-9-28-12-14/h1-12,22,31H,13H2.

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

3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 479.32 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108600351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).