4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile

C28H19ClN2O6 — CID 108576398

About 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile

4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile (PubChem CID 108576398) has the molecular formula C28H19ClN2O6 and a molecular weight of 514.92 g/mol. Its IUPAC name is 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile
• PubChem CID: 108576398
• Molecular Formula: C28H19ClN2O6
• Molecular Weight: 514.92 g/mol
• Exact Mass: 514.09
• IUPAC Name: 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile
• SMILES: COc1ccc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C28H19ClN2O6/c1-35-20-9-5-16(6-10-20)24-23(26(33)28(34)31(24)19-7-3-15(14-30)4-8-19)25(32)21-12-17-11-18(29)13-22(36-2)27(17)37-21/h3-13,24,33H,1-2H3
• InChIKey: KOUUSWXILSLQKV-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 113.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.92
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile?

The IUPAC name of 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile (CID 108576398) is 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile.

What is the SMILES notation for 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile?

The canonical SMILES for 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile is COc1ccc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2c2ccc(C#N)cc2)cc1.

What is the InChIKey of 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile?

The InChIKey is KOUUSWXILSLQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN2O6/c1-35-20-9-5-16(6-10-20)24-23(26(33)28(34)31(24)19-7-3-15(14-30)4-8-19)25(32)21-12-17-11-18(29)13-22(36-2)27(17)37-21/h3-13,24,33H,1-2H3.

What are the key properties of 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile?

4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile has a molecular weight of 514.92 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 108576398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).