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

C29H22N2O7 — CID 108668221

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

4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile (PubChem CID 108668221) has the molecular formula C29H22N2O7 and a molecular weight of 510.50 g/mol. Its IUPAC name is 4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile
• PubChem CID: 108668221
• Molecular Formula: C29H22N2O7
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.14
• IUPAC Name: 4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile
• SMILES: COc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2ccc(C#N)cc2)c1OC
• InChI: InChI=1S/C29H22N2O7/c1-35-20-8-4-6-17-14-22(38-27(17)20)25(32)23-24(19-7-5-9-21(36-2)28(19)37-3)31(29(34)26(23)33)18-12-10-16(15-30)11-13-18/h4-14,24,33H,1-3H3
• InChIKey: POHDJXCOLZOYSX-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 122.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile (CID 108668221) is 4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile.

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

The canonical SMILES for 4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile is COc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2ccc(C#N)cc2)c1OC.

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

The InChIKey is POHDJXCOLZOYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O7/c1-35-20-8-4-6-17-14-22(38-27(17)20)25(32)23-24(19-7-5-9-21(36-2)28(19)37-3)31(29(34)26(23)33)18-12-10-16(15-30)11-13-18/h4-14,24,33H,1-3H3.

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

4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile has a molecular weight of 510.50 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 108668221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).