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

C27H20ClNO5 — CID 108605018

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

3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one (PubChem CID 108605018) has the molecular formula C27H20ClNO5 and a molecular weight of 473.91 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 108605018
• Molecular Formula: C27H20ClNO5
• Molecular Weight: 473.91 g/mol
• Exact Mass: 473.10
• IUPAC Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
• SMILES: Cc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)ccc4o3)C2c2cccc(O)c2)cc1C
• InChI: InChI=1S/C27H20ClNO5/c1-14-6-8-19(10-15(14)2)29-24(16-4-3-5-20(30)12-16)23(26(32)27(29)33)25(31)22-13-17-11-18(28)7-9-21(17)34-22/h3-13,24,30,32H,1-2H3
• InChIKey: YGYDXVJLTKOKJJ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.91
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one (CID 108605018) is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one is Cc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)ccc4o3)C2c2cccc(O)c2)cc1C.

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

The InChIKey is YGYDXVJLTKOKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClNO5/c1-14-6-8-19(10-15(14)2)29-24(16-4-3-5-20(30)12-16)23(26(32)27(29)33)25(31)22-13-17-11-18(28)7-9-21(17)34-22/h3-13,24,30,32H,1-2H3.

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

3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one has a molecular weight of 473.91 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108605018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).