6-(3-cyanophenoxy)-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid

C21H14Cl2N2O4 — CID 170604875

IUPAC6-(3-cyanophenoxy)-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Oc2cccc(C#N)c2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H14Cl2N2O4/c1-2-25-18(29-14-5-3-4-12(8-14)11-24)10-17(26)19(21(27)28)20(25)13-6-7-15(22)16(23)9-13/h3-10H,2H2,1H3,(H,27,28)
InChIKeyLSVWJWBVXNFCNH-UHFFFAOYSA-N
MW429.26 g/mol
LogP5.20
Rot. Bonds5

About 6-(3-cyanophenoxy)-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid

6-(3-cyanophenoxy)-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid (PubChem CID 170604875) has the molecular formula C21H14Cl2N2O4 and a molecular weight of 429.26 g/mol. Its IUPAC name is 6-(3-cyanophenoxy)-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-cyanophenoxy)-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
PubChem CID170604875
Molecular FormulaC21H14Cl2N2O4
Molecular Weight429.26 g/mol
Exact Mass428.03
IUPAC Name6-(3-cyanophenoxy)-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Oc2cccc(C#N)c2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H14Cl2N2O4/c1-2-25-18(29-14-5-3-4-12(8-14)11-24)10-17(26)19(21(27)28)20(25)13-6-7-15(22)16(23)9-13/h3-10H,2H2,1H3,(H,27,28)
InChIKeyLSVWJWBVXNFCNH-UHFFFAOYSA-N
XLogP5.20
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.26
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dichlorophenyl)-6-ethoxy-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604862
6-[(4-cyano-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604769
6-[(6-chloro-2-pyridinyl)methoxy]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 177035419
2-(3-chloro-4-cyanophenyl)-6-[(5-chloropyrimidin-2-yl)methoxy]-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 177035402
2-(3-chloro-4-cyanophenyl)-6-[(3-chloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 168932834
2-(3,4-dichlorophenyl)-6-[(3,5-dichloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 168932750
2-(3,4-dichlorophenyl)-6-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604792
2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]-4-oxopyridine-3-carboxylic acid
CID 168932864
5-(4-cyano-2-methylsulfanylphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388062
6-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 168932855
2-(3,4-dichlorophenyl)-1-ethyl-6-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]-4-oxopyridine-3-carboxylic acid
CID 170604712
2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyridine-3-carboxylic acid
CID 168932987

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanophenoxy)-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 6-(3-cyanophenoxy)-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid (CID 170604875) is 6-(3-cyanophenoxy)-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 6-(3-cyanophenoxy)-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 6-(3-cyanophenoxy)-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid is CCn1c(Oc2cccc(C#N)c2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-(3-cyanophenoxy)-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is LSVWJWBVXNFCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O4/c1-2-25-18(29-14-5-3-4-12(8-14)11-24)10-17(26)19(21(27)28)20(25)13-6-7-15(22)16(23)9-13/h3-10H,2H2,1H3,(H,27,28).
What are the key properties of 6-(3-cyanophenoxy)-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid?
6-(3-cyanophenoxy)-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 429.26 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanophenoxy)-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 170604875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).