3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one

C26H19ClFNO5 — CID 108609795

About 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one

3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one (PubChem CID 108609795) has the molecular formula C26H19ClFNO5 and a molecular weight of 479.89 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
• PubChem CID: 108609795
• Molecular Formula: C26H19ClFNO5
• Molecular Weight: 479.89 g/mol
• Exact Mass: 479.09
• IUPAC Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
• SMILES: Cc1ccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2CCc2ccc(F)cc2)o1
• InChI: InChI=1S/C26H19ClFNO5/c1-14-2-8-20(33-14)23-22(24(30)21-13-16-12-17(27)5-9-19(16)34-21)25(31)26(32)29(23)11-10-15-3-6-18(28)7-4-15/h2-9,12-13,23,31H,10-11H2,1H3
• InChIKey: AXDXVCAPXXFHSA-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.89
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one?

The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one (CID 108609795) is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one is Cc1ccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2CCc2ccc(F)cc2)o1.

What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one?

The InChIKey is AXDXVCAPXXFHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFNO5/c1-14-2-8-20(33-14)23-22(24(30)21-13-16-12-17(27)5-9-19(16)34-21)25(31)26(32)29(23)11-10-15-3-6-18(28)7-4-15/h2-9,12-13,23,31H,10-11H2,1H3.

What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one?

3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one has a molecular weight of 479.89 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 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-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108609795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).