3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

C27H18BrF2NO5 — CID 108675875

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

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108675875) has the molecular formula C27H18BrF2NO5 and a molecular weight of 554.34 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 108675875
• Molecular Formula: C27H18BrF2NO5
• Molecular Weight: 554.34 g/mol
• Exact Mass: 553.03
• IUPAC Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCOc1cccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2c2ccc(F)c(F)c2)c1
• InChI: InChI=1S/C27H18BrF2NO5/c1-2-35-18-5-3-4-14(11-18)24-23(25(32)22-12-15-10-16(28)6-9-21(15)36-22)26(33)27(34)31(24)17-7-8-19(29)20(30)13-17/h3-13,24,33H,2H2,1H3
• InChIKey: BTGKFXIHCIJNJP-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.34
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 108675875) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is CCOc1cccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2c2ccc(F)c(F)c2)c1.

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

The InChIKey is BTGKFXIHCIJNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrF2NO5/c1-2-35-18-5-3-4-14(11-18)24-23(25(32)22-12-15-10-16(28)6-9-21(15)36-22)26(33)27(34)31(24)17-7-8-19(29)20(30)13-17/h3-13,24,33H,2H2,1H3.

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

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 554.34 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108675875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).