1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C24H19ClN2O6 — CID 19118341

About 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19118341) has the molecular formula C24H19ClN2O6 and a molecular weight of 466.88 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 19118341
• Molecular Formula: C24H19ClN2O6
• Molecular Weight: 466.88 g/mol
• Exact Mass: 466.09
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: Cc1cc(OCC(=O)c2c(C)c(C#N)c(=O)n(Cc3ccc4c(c3)OCO4)c2O)ccc1Cl
• InChI: InChI=1S/C24H19ClN2O6/c1-13-7-16(4-5-18(13)25)31-11-19(28)22-14(2)17(9-26)23(29)27(24(22)30)10-15-3-6-20-21(8-15)33-12-32-20/h3-8,30H,10-12H2,1-2H3
• InChIKey: QJASNOAGUBNBOO-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 110.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.88
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19118341) is 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1cc(OCC(=O)c2c(C)c(C#N)c(=O)n(Cc3ccc4c(c3)OCO4)c2O)ccc1Cl.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is QJASNOAGUBNBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O6/c1-13-7-16(4-5-18(13)25)31-11-19(28)22-14(2)17(9-26)23(29)27(24(22)30)10-15-3-6-20-21(8-15)33-12-32-20/h3-8,30H,10-12H2,1-2H3.

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 466.88 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19118341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).