3-(5-chloro-1-benzofuran-2-carbonyl)-1-[(3-ethoxyphenyl)methyl]-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one

C26H20ClNO6 — CID 108608577

About 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[(3-ethoxyphenyl)methyl]-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one

3-(5-chloro-1-benzofuran-2-carbonyl)-1-[(3-ethoxyphenyl)methyl]-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108608577) has the molecular formula C26H20ClNO6 and a molecular weight of 477.90 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[(3-ethoxyphenyl)methyl]-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[(3-ethoxyphenyl)methyl]-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 108608577
• Molecular Formula: C26H20ClNO6
• Molecular Weight: 477.90 g/mol
• Exact Mass: 477.10
• IUPAC Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[(3-ethoxyphenyl)methyl]-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCOc1cccc(CN2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)ccc4o3)C2c2ccco2)c1
• InChI: InChI=1S/C26H20ClNO6/c1-2-32-18-6-3-5-15(11-18)14-28-23(20-7-4-10-33-20)22(25(30)26(28)31)24(29)21-13-16-12-17(27)8-9-19(16)34-21/h3-13,23,30H,2,14H2,1H3
• InChIKey: VTAVPWCHUMNPMQ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.90
LogP ≤ 5	5.86
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)methyl]-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one?

The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[(3-ethoxyphenyl)methyl]-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one (CID 108608577) is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[(3-ethoxyphenyl)methyl]-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[(3-ethoxyphenyl)methyl]-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one is CCOc1cccc(CN2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)ccc4o3)C2c2ccco2)c1.

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

The InChIKey is VTAVPWCHUMNPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO6/c1-2-32-18-6-3-5-15(11-18)14-28-23(20-7-4-10-33-20)22(25(30)26(28)31)24(29)21-13-16-12-17(27)8-9-19(16)34-21/h3-13,23,30H,2,14H2,1H3.

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

3-(5-chloro-1-benzofuran-2-carbonyl)-1-[(3-ethoxyphenyl)methyl]-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 477.90 g/mol, XLogP of 5.86, 7 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)methyl]-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108608577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).