4-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C22H18N2O5 — CID 168584533

About 4-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168584533) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• PubChem CID: 168584533
• Molecular Formula: C22H18N2O5
• Molecular Weight: 390.40 g/mol
• Exact Mass: 390.12
• IUPAC Name: 4-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• SMILES: COc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H18N2O5/c1-13-7-17(18(10-23)22(25)24-13)14-3-5-19(26-2)15(8-14)11-27-16-4-6-20-21(9-16)29-12-28-20/h3-9H,11-12H2,1-2H3,(H,24,25)
• InChIKey: UDFPWDJFVPVBMP-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 93.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.40
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?

The IUPAC name of 4-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168584533) is 4-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

What is the SMILES notation for 4-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?

The canonical SMILES for 4-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is COc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1COc1ccc2c(c1)OCO2.

What is the InChIKey of 4-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?

The InChIKey is UDFPWDJFVPVBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-13-7-17(18(10-23)22(25)24-13)14-3-5-19(26-2)15(8-14)11-27-16-4-6-20-21(9-16)29-12-28-20/h3-9H,11-12H2,1-2H3,(H,24,25).

What are the key properties of 4-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?

4-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 390.40 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168584533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).