3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one

C27H21ClN2O4 — CID 108589136

About 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one

3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one (PubChem CID 108589136) has the molecular formula C27H21ClN2O4 and a molecular weight of 472.93 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one
• PubChem CID: 108589136
• Molecular Formula: C27H21ClN2O4
• Molecular Weight: 472.93 g/mol
• Exact Mass: 472.12
• IUPAC Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one
• SMILES: CC(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)ccc4o3)C2c2ccccn2)cc1
• InChI: InChI=1S/C27H21ClN2O4/c1-15(2)16-6-9-19(10-7-16)30-24(20-5-3-4-12-29-20)23(26(32)27(30)33)25(31)22-14-17-13-18(28)8-11-21(17)34-22/h3-15,24,32H,1-2H3
• InChIKey: AITUUXKLJUIAST-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 83.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.93
LogP ≤ 5	6.39
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)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one?

The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one (CID 108589136) is 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one is CC(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)ccc4o3)C2c2ccccn2)cc1.

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

The InChIKey is AITUUXKLJUIAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O4/c1-15(2)16-6-9-19(10-7-16)30-24(20-5-3-4-12-29-20)23(26(32)27(30)33)25(31)22-14-17-13-18(28)8-11-21(17)34-22/h3-15,24,32H,1-2H3.

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

3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one has a molecular weight of 472.93 g/mol, XLogP of 6.39, 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)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108589136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).