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

C28H21ClFNO7 — CID 108701946

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

3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108701946) has the molecular formula C28H21ClFNO7 and a molecular weight of 537.93 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 108701946
• Molecular Formula: C28H21ClFNO7
• Molecular Weight: 537.93 g/mol
• Exact Mass: 537.10
• IUPAC Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
• SMILES: COc1cc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2cccc(F)c2)cc(OC)c1OC
• InChI: InChI=1S/C28H21ClFNO7/c1-35-21-11-15(12-22(36-2)27(21)37-3)24-23(25(32)20-10-14-9-16(29)7-8-19(14)38-20)26(33)28(34)31(24)18-6-4-5-17(30)13-18/h4-13,24,33H,1-3H3
• InChIKey: BMWQICGLCGXNAL-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 98.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.93
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (CID 108701946) is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2cccc(F)c2)cc(OC)c1OC.

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

The InChIKey is BMWQICGLCGXNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFNO7/c1-35-21-11-15(12-22(36-2)27(21)37-3)24-23(25(32)20-10-14-9-16(29)7-8-19(14)38-20)26(33)28(34)31(24)18-6-4-5-17(30)13-18/h4-13,24,33H,1-3H3.

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

3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 537.93 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108701946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).