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

C27H20BrNO5 — CID 108582448

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

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-dimethylphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one (PubChem CID 108582448) has the molecular formula C27H20BrNO5 and a molecular weight of 518.36 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-dimethylphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-dimethylphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 108582448
• Molecular Formula: C27H20BrNO5
• Molecular Weight: 518.36 g/mol
• Exact Mass: 517.05
• IUPAC Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-dimethylphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
• SMILES: Cc1ccc(C)c(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(O)cc2)c1
• InChI: InChI=1S/C27H20BrNO5/c1-14-3-4-15(2)20(11-14)29-24(16-5-8-19(30)9-6-16)23(26(32)27(29)33)25(31)22-13-17-12-18(28)7-10-21(17)34-22/h3-13,24,30,32H,1-2H3
• InChIKey: FJDPLMPTBCTCHZ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.36
LogP ≤ 5	6.30
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-(2,5-dimethylphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-dimethylphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one (CID 108582448) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-dimethylphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-dimethylphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one is Cc1ccc(C)c(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(O)cc2)c1.

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

The InChIKey is FJDPLMPTBCTCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrNO5/c1-14-3-4-15(2)20(11-14)29-24(16-5-8-19(30)9-6-16)23(26(32)27(29)33)25(31)22-13-17-12-18(28)7-10-21(17)34-22/h3-13,24,30,32H,1-2H3.

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

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-dimethylphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one has a molecular weight of 518.36 g/mol, XLogP of 6.30, 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)-1-(2,5-dimethylphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108582448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).