5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile

C21H20N2O4 — CID 19115848

About 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile

5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile (PubChem CID 19115848) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
• PubChem CID: 19115848
• Molecular Formula: C21H20N2O4
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.14
• IUPAC Name: 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
• SMILES: Cc1ccc2oc(C(=O)c3c(C)c(C#N)c(=O)n(C(C)C)c3O)c(C)c2c1
• InChI: InChI=1S/C21H20N2O4/c1-10(2)23-20(25)15(9-22)12(4)17(21(23)26)18(24)19-13(5)14-8-11(3)6-7-16(14)27-19/h6-8,10,26H,1-5H3
• InChIKey: YPWCVMISSHRSNW-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 96.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.40
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile?

The IUPAC name of 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile (CID 19115848) is 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile.

What is the SMILES notation for 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile?

The canonical SMILES for 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile is Cc1ccc2oc(C(=O)c3c(C)c(C#N)c(=O)n(C(C)C)c3O)c(C)c2c1.

What is the InChIKey of 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile?

The InChIKey is YPWCVMISSHRSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-10(2)23-20(25)15(9-22)12(4)17(21(23)26)18(24)19-13(5)14-8-11(3)6-7-16(14)27-19/h6-8,10,26H,1-5H3.

What are the key properties of 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile?

5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 364.40 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 19115848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).