6-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile

C21H16Cl2N2O4 — CID 19656829

IUPAC6-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile
SMILESCOc1cc(-c2cc(-c3ccc(Cl)c(Cl)c3)[nH]c(=O)c2C#N)cc(OC)c1OC
InChIInChI=1S/C21H16Cl2N2O4/c1-27-18-7-12(8-19(28-2)20(18)29-3)13-9-17(25-21(26)14(13)10-24)11-4-5-15(22)16(23)6-11/h4-9H,1-3H3,(H,25,26)
InChIKeyKIEBKRRVUFVUCA-UHFFFAOYSA-N
MW431.28 g/mol
LogP4.91
Rot. Bonds5

About 6-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile

6-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile (PubChem CID 19656829) has the molecular formula C21H16Cl2N2O4 and a molecular weight of 431.28 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile
PubChem CID19656829
Molecular FormulaC21H16Cl2N2O4
Molecular Weight431.28 g/mol
Exact Mass430.05
IUPAC Name6-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile
SMILESCOc1cc(-c2cc(-c3ccc(Cl)c(Cl)c3)[nH]c(=O)c2C#N)cc(OC)c1OC
InChIInChI=1S/C21H16Cl2N2O4/c1-27-18-7-12(8-19(28-2)20(18)29-3)13-9-17(25-21(26)14(13)10-24)11-4-5-15(22)16(23)6-11/h4-9H,1-3H3,(H,25,26)
InChIKeyKIEBKRRVUFVUCA-UHFFFAOYSA-N
XLogP4.91
TPSA84.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3,4-dichlorophenyl)-4-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 1475472
6-(3,4-dichlorophenyl)-4-(2,4-dimethoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19657202
6-(4-nitrophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile
CID 19656837
6-(3,4-dichlorophenyl)-4-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656656
2-oxo-4-pyren-1-yl-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile
CID 86573427
4-(3-bromo-2-fluorophenyl)-6-(3,4-dichlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19657039
4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 2825970
4-(4-methoxyphenyl)-2-oxo-6-pyridin-4-yl-1H-pyridine-3-carbonitrile
CID 11493199
6-(4-aminophenyl)-4-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656714
4-(4-hydroxy-3-methoxyphenyl)-6-(4-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656503
6-(3,4-dimethoxyphenyl)-4-(5-nitrofuran-2-yl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19657141
6-(2,4-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656504

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile (CID 19656829) is 6-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile is COc1cc(-c2cc(-c3ccc(Cl)c(Cl)c3)[nH]c(=O)c2C#N)cc(OC)c1OC.
What is the InChIKey of 6-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile?
The InChIKey is KIEBKRRVUFVUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O4/c1-27-18-7-12(8-19(28-2)20(18)29-3)13-9-17(25-21(26)14(13)10-24)11-4-5-15(22)16(23)6-11/h4-9H,1-3H3,(H,25,26).
What are the key properties of 6-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile?
6-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile has a molecular weight of 431.28 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 19656829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).