3-(5-bromo-1-benzofuran-2-carbonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one

C26H17BrFNO5 — CID 108605543

About 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one (PubChem CID 108605543) has the molecular formula C26H17BrFNO5 and a molecular weight of 522.33 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 108605543
• Molecular Formula: C26H17BrFNO5
• Molecular Weight: 522.33 g/mol
• Exact Mass: 521.03
• IUPAC Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
• SMILES: O=C(C1=C(O)C(=O)N(Cc2ccc(F)cc2)C1c1cccc(O)c1)c1cc2cc(Br)ccc2o1
• InChI: InChI=1S/C26H17BrFNO5/c27-17-6-9-20-16(10-17)12-21(34-20)24(31)22-23(15-2-1-3-19(30)11-15)29(26(33)25(22)32)13-14-4-7-18(28)8-5-14/h1-12,23,30,32H,13H2
• InChIKey: YQLPSPLZAVTINI-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.33
LogP ≤ 5	5.82
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)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one (CID 108605543) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(Cc2ccc(F)cc2)C1c1cccc(O)c1)c1cc2cc(Br)ccc2o1.

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

The InChIKey is YQLPSPLZAVTINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrFNO5/c27-17-6-9-20-16(10-17)12-21(34-20)24(31)22-23(15-2-1-3-19(30)11-15)29(26(33)25(22)32)13-14-4-7-18(28)8-5-14/h1-12,23,30,32H,13H2.

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

3-(5-bromo-1-benzofuran-2-carbonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one has a molecular weight of 522.33 g/mol, XLogP of 5.82, 5 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)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108605543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).