3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one

C26H20BrNO6 — CID 108609711

About 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one (PubChem CID 108609711) has the molecular formula C26H20BrNO6 and a molecular weight of 522.35 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
• PubChem CID: 108609711
• Molecular Formula: C26H20BrNO6
• Molecular Weight: 522.35 g/mol
• Exact Mass: 521.05
• IUPAC Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
• SMILES: COc1cccc(CN2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(C)o2)c1
• InChI: InChI=1S/C26H20BrNO6/c1-14-6-8-20(33-14)23-22(24(29)21-12-16-11-17(27)7-9-19(16)34-21)25(30)26(31)28(23)13-15-4-3-5-18(10-15)32-2/h3-12,23,30H,13H2,1-2H3
• InChIKey: ZYNQZIXFRYXGGC-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 93.12 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	522.35
LogP ≤ 5	5.88
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-1-[(3-methoxyphenyl)methyl]-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one?

The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one (CID 108609711) is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one is COc1cccc(CN2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(C)o2)c1.

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

The InChIKey is ZYNQZIXFRYXGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrNO6/c1-14-6-8-20(33-14)23-22(24(29)21-12-16-11-17(27)7-9-19(16)34-21)25(30)26(31)28(23)13-15-4-3-5-18(10-15)32-2/h3-12,23,30H,13H2,1-2H3.

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

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one has a molecular weight of 522.35 g/mol, XLogP of 5.88, 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-1-[(3-methoxyphenyl)methyl]-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108609711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).