3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

C29H24ClNO6 — CID 108674481

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

3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108674481) has the molecular formula C29H24ClNO6 and a molecular weight of 517.97 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 108674481
• Molecular Formula: C29H24ClNO6
• Molecular Weight: 517.97 g/mol
• Exact Mass: 517.13
• IUPAC Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCOc1ccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2cccc(OCC)c2)cc1
• InChI: InChI=1S/C29H24ClNO6/c1-3-35-21-11-8-17(9-12-21)26-25(27(32)24-15-18-14-19(30)10-13-23(18)37-24)28(33)29(34)31(26)20-6-5-7-22(16-20)36-4-2/h5-16,26,33H,3-4H2,1-2H3
• InChIKey: WNIVMRJKRQWDGP-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.97
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 108674481) is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is CCOc1ccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2cccc(OCC)c2)cc1.

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

The InChIKey is WNIVMRJKRQWDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClNO6/c1-3-35-21-11-8-17(9-12-21)26-25(27(32)24-15-18-14-19(30)10-13-23(18)37-24)28(33)29(34)31(26)20-6-5-7-22(16-20)36-4-2/h5-16,26,33H,3-4H2,1-2H3.

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

3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 517.97 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108674481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).