5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile

C22H22N2O5 — CID 19117186

About 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile

5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117186) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 19117186
• Molecular Formula: C22H22N2O5
• Molecular Weight: 394.43 g/mol
• Exact Mass: 394.15
• IUPAC Name: 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: COCCCn1c(O)c(C(=O)c2oc3ccc(C)cc3c2C)c(C)c(C#N)c1=O
• InChI: InChI=1S/C22H22N2O5/c1-12-6-7-17-15(10-12)14(3)20(29-17)19(25)18-13(2)16(11-23)21(26)24(22(18)27)8-5-9-28-4/h6-7,10,27H,5,8-9H2,1-4H3
• InChIKey: HCONJBFXXCLNKL-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 105.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.43
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117186) is 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile is COCCCn1c(O)c(C(=O)c2oc3ccc(C)cc3c2C)c(C)c(C#N)c1=O.

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

The InChIKey is HCONJBFXXCLNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-12-6-7-17-15(10-12)14(3)20(29-17)19(25)18-13(2)16(11-23)21(26)24(22(18)27)8-5-9-28-4/h6-7,10,27H,5,8-9H2,1-4H3.

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

5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 394.43 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).