4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C21H16Cl2N2O3 — CID 168586646

About 4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168586646) has the molecular formula C21H16Cl2N2O3 and a molecular weight of 415.28 g/mol. Its IUPAC name is 4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• PubChem CID: 168586646
• Molecular Formula: C21H16Cl2N2O3
• Molecular Weight: 415.28 g/mol
• Exact Mass: 414.05
• IUPAC Name: 4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• SMILES: COc1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C21H16Cl2N2O3/c1-12-8-14(15(10-24)21(26)25-12)13-6-7-19(20(9-13)27-2)28-11-16-17(22)4-3-5-18(16)23/h3-9H,11H2,1-2H3,(H,25,26)
• InChIKey: BWOUCANEICHXEL-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 75.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.28
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168586646) is 4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

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

The canonical SMILES for 4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is COc1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1OCc1c(Cl)cccc1Cl.

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

The InChIKey is BWOUCANEICHXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3/c1-12-8-14(15(10-24)21(26)25-12)13-6-7-19(20(9-13)27-2)28-11-16-17(22)4-3-5-18(16)23/h3-9H,11H2,1-2H3,(H,25,26).

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

4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 415.28 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168586646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).