6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile

C22H20N2O5 — CID 19116448

About 6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile

6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile (PubChem CID 19116448) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
• PubChem CID: 19116448
• Molecular Formula: C22H20N2O5
• Molecular Weight: 392.41 g/mol
• Exact Mass: 392.14
• IUPAC Name: 6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
• SMILES: Cc1c(C(=O)c2oc3ccccc3c2C)c(O)n(CC2CCCO2)c(=O)c1C#N
• InChI: InChI=1S/C22H20N2O5/c1-12-16(10-23)21(26)24(11-14-6-5-9-28-14)22(27)18(12)19(25)20-13(2)15-7-3-4-8-17(15)29-20/h3-4,7-8,14,27H,5-6,9,11H2,1-2H3
• InChIKey: WDBNPJOQEKOMEU-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 105.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.41
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?

The IUPAC name of 6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile (CID 19116448) is 6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?

The canonical SMILES for 6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile is Cc1c(C(=O)c2oc3ccccc3c2C)c(O)n(CC2CCCO2)c(=O)c1C#N.

What is the InChIKey of 6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?

The InChIKey is WDBNPJOQEKOMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-12-16(10-23)21(26)24(11-14-6-5-9-28-14)22(27)18(12)19(25)20-13(2)15-7-3-4-8-17(15)29-20/h3-4,7-8,14,27H,5-6,9,11H2,1-2H3.

What are the key properties of 6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?

6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 392.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19116448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).