5-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid

C21H15Cl3FNO3 — CID 163388155

IUPAC5-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2cccc(Cl)c2F)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl3FNO3/c1-3-26-10(2)16(12-5-4-6-14(23)18(12)25)20(27)17(21(28)29)19(26)11-7-8-13(22)15(24)9-11/h4-9H,3H2,1-2H3,(H,28,29)
InChIKeyXWFVDIYYPZGRGB-UHFFFAOYSA-N
MW454.71 g/mol
LogP6.31
Rot. Bonds4

About 5-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid

5-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (PubChem CID 163388155) has the molecular formula C21H15Cl3FNO3 and a molecular weight of 454.71 g/mol. Its IUPAC name is 5-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
PubChem CID163388155
Molecular FormulaC21H15Cl3FNO3
Molecular Weight454.71 g/mol
Exact Mass453.01
IUPAC Name5-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2cccc(Cl)c2F)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl3FNO3/c1-3-26-10(2)16(12-5-4-6-14(23)18(12)25)20(27)17(21(28)29)19(26)11-7-8-13(22)15(24)9-11/h4-9H,3H2,1-2H3,(H,28,29)
InChIKeyXWFVDIYYPZGRGB-UHFFFAOYSA-N
XLogP6.31
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.71
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenyl)-5-(2,4-difluoro-3-methylphenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163387936
2-(3,4-dichlorophenyl)-5-(3,5-difluorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388102
2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-phenylpyridine-3-carboxylic acid
CID 163387995
2-(3,4-dichlorophenyl)-1-ethyl-5-(4-fluoro-3-methylphenyl)-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388056
2-(3,4-dichlorophenyl)-1-ethyl-5-(5-fluoro-3-pyridinyl)-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388125
5-(3-chloro-4-methoxyphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163387931
2-(3,4-dichlorophenyl)-1-ethyl-5-[4-(methoxymethyl)phenyl]-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388188
2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylic acid
CID 163388165
5-(4-cyano-2-methylsulfanylphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388062
2-(3,4-dichlorophenyl)-5-(3-ethoxy-5-methylphenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388146
2-chloro-5-[6-(3,4-dichlorophenyl)-1-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-pyridinyl]-4-fluorobenzoic acid
CID 170973829
5-[5-(1-cyclopropylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 170973832

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 5-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (CID 163388155) is 5-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 5-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is CCn1c(C)c(-c2cccc(Cl)c2F)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is XWFVDIYYPZGRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3FNO3/c1-3-26-10(2)16(12-5-4-6-14(23)18(12)25)20(27)17(21(28)29)19(26)11-7-8-13(22)15(24)9-11/h4-9H,3H2,1-2H3,(H,28,29).
What are the key properties of 5-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
5-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 454.71 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 163388155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).