3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(2-methylphenyl)-2H-pyrrol-5-one

C26H18BrNO5 — CID 108647665

About 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(2-methylphenyl)-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(2-methylphenyl)-2H-pyrrol-5-one (PubChem CID 108647665) has the molecular formula C26H18BrNO5 and a molecular weight of 504.34 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(2-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(2-methylphenyl)-2H-pyrrol-5-one
• PubChem CID: 108647665
• Molecular Formula: C26H18BrNO5
• Molecular Weight: 504.34 g/mol
• Exact Mass: 503.04
• IUPAC Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(2-methylphenyl)-2H-pyrrol-5-one
• SMILES: Cc1ccccc1N1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1cccc(O)c1
• InChI: InChI=1S/C26H18BrNO5/c1-14-5-2-3-8-19(14)28-23(15-6-4-7-18(29)12-15)22(25(31)26(28)32)24(30)21-13-16-11-17(27)9-10-20(16)33-21/h2-13,23,29,31H,1H3
• InChIKey: DPQIRDYXJUCKCK-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.34
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(2-methylphenyl)-2H-pyrrol-5-one (CID 108647665) is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(2-methylphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(2-methylphenyl)-2H-pyrrol-5-one is Cc1ccccc1N1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1cccc(O)c1.

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

The InChIKey is DPQIRDYXJUCKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrNO5/c1-14-5-2-3-8-19(14)28-23(15-6-4-7-18(29)12-15)22(25(31)26(28)32)24(30)21-13-16-11-17(27)9-10-20(16)33-21/h2-13,23,29,31H,1H3.

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

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(2-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 504.34 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(2-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108647665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).