5-(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile

C22H20N2O4 — CID 19115706

About 5-(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile

5-(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (PubChem CID 19115706) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 5-(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
• PubChem CID: 19115706
• Molecular Formula: C22H20N2O4
• Molecular Weight: 376.41 g/mol
• Exact Mass: 376.14
• IUPAC Name: 5-(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
• SMILES: C=CCn1c(O)c(C(=O)c2oc3ccc(CC)cc3c2C)c(C)c(C#N)c1=O
• InChI: InChI=1S/C22H20N2O4/c1-5-9-24-21(26)16(11-23)12(3)18(22(24)27)19(25)20-13(4)15-10-14(6-2)7-8-17(15)28-20/h5,7-8,10,27H,1,6,9H2,2-4H3
• InChIKey: ZQLNHJGIMGDFKI-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 96.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.41
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?

The IUPAC name of 5-(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (CID 19115706) is 5-(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.

What is the SMILES notation for 5-(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?

The canonical SMILES for 5-(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is C=CCn1c(O)c(C(=O)c2oc3ccc(CC)cc3c2C)c(C)c(C#N)c1=O.

What is the InChIKey of 5-(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?

The InChIKey is ZQLNHJGIMGDFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-5-9-24-21(26)16(11-23)12(3)18(22(24)27)19(25)20-13(4)15-10-14(6-2)7-8-17(15)28-20/h5,7-8,10,27H,1,6,9H2,2-4H3.

What are the key properties of 5-(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?

5-(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 376.41 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 19115706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).