3-(1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one

C26H18ClNO6 — CID 108688756

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

3-(1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108688756) has the molecular formula C26H18ClNO6 and a molecular weight of 475.88 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 108688756
• Molecular Formula: C26H18ClNO6
• Molecular Weight: 475.88 g/mol
• Exact Mass: 475.08
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
• SMILES: COc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cccc(Cl)c2)cc1O
• InChI: InChI=1S/C26H18ClNO6/c1-33-20-10-9-15(11-18(20)29)23-22(24(30)21-12-14-5-2-3-8-19(14)34-21)25(31)26(32)28(23)17-7-4-6-16(27)13-17/h2-13,23,29,31H,1H3
• InChIKey: ATODNKRTKLGZQP-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.88
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one (CID 108688756) is 3-(1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cccc(Cl)c2)cc1O.

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

The InChIKey is ATODNKRTKLGZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClNO6/c1-33-20-10-9-15(11-18(20)29)23-22(24(30)21-12-14-5-2-3-8-19(14)34-21)25(31)26(32)28(23)17-7-4-6-16(27)13-17/h2-13,23,29,31H,1H3.

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

3-(1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 475.88 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108688756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).