1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

C28H21F2NO6 — CID 108675873

About 1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 108675873) has the molecular formula C28H21F2NO6 and a molecular weight of 505.47 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 108675873
• Molecular Formula: C28H21F2NO6
• Molecular Weight: 505.47 g/mol
• Exact Mass: 505.13
• IUPAC Name: 1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCOc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2ccc(F)c(F)c2)c1
• InChI: InChI=1S/C28H21F2NO6/c1-3-36-18-8-4-6-15(12-18)24-23(25(32)22-13-16-7-5-9-21(35-2)27(16)37-22)26(33)28(34)31(24)17-10-11-19(29)20(30)14-17/h4-14,24,33H,3H2,1-2H3
• InChIKey: LJKKQSPGKFSAEQ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.47
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 108675873) is 1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is CCOc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2ccc(F)c(F)c2)c1.

What is the InChIKey of 1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is LJKKQSPGKFSAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2NO6/c1-3-36-18-8-4-6-15(12-18)24-23(25(32)22-13-16-7-5-9-21(35-2)27(16)37-22)26(33)28(34)31(24)17-10-11-19(29)20(30)14-17/h4-14,24,33H,3H2,1-2H3.

What are the key properties of 1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 505.47 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108675873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).