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

C26H19BrN2O5 — CID 108579941

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

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108579941) 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-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
• PubChem CID: 108579941
• 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-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
• SMILES: COc1ccccc1C1C(C(=O)c2cc3cc(Br)ccc3o2)=C(O)C(=O)N1Cc1ccncc1
• InChI: InChI=1S/C26H19BrN2O5/c1-33-20-5-3-2-4-18(20)23-22(24(30)21-13-16-12-17(27)6-7-19(16)34-21)25(31)26(32)29(23)14-15-8-10-28-11-9-15/h2-13,23,31H,14H2,1H3
• InChIKey: JEVWZQBGDUXSRG-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-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (CID 108579941) is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is COc1ccccc1C1C(C(=O)c2cc3cc(Br)ccc3o2)=C(O)C(=O)N1Cc1ccncc1.

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

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

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

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(pyridin-4-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-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108579941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).