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

C26H19BrN2O5 — CID 108576638

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

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108576638) has the molecular formula C26H19BrN2O5 and a molecular weight of 519.35 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
• PubChem CID: 108576638
• Molecular Formula: C26H19BrN2O5
• Molecular Weight: 519.35 g/mol
• Exact Mass: 518.05
• IUPAC Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
• SMILES: COc1ccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2Cc2cccnc2)cc1
• InChI: InChI=1S/C26H19BrN2O5/c1-33-19-7-4-16(5-8-19)23-22(24(30)21-12-17-11-18(27)6-9-20(17)34-21)25(31)26(32)29(23)14-15-3-2-10-28-13-15/h2-13,23,31H,14H2,1H3
• InChIKey: IUNJOKNEPMTBKP-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.35
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 108576638) is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2Cc2cccnc2)cc1.

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

The InChIKey is IUNJOKNEPMTBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN2O5/c1-33-19-7-4-16(5-8-19)23-22(24(30)21-12-17-11-18(27)6-9-20(17)34-21)25(31)26(32)29(23)14-15-3-2-10-28-13-15/h2-13,23,31H,14H2,1H3.

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

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 519.35 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108576638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).