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

C21H15Cl3FNO3 — CID 169258448

IUPAC1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc(Cl)c(Cl)c2)c(C(=O)O)c(=O)n(-c2ccc(Cl)cc2F)c1C
InChIInChI=1S/C21H15Cl3FNO3/c1-3-13-10(2)26(17-7-5-12(22)9-16(17)25)20(27)19(21(28)29)18(13)11-4-6-14(23)15(24)8-11/h4-9H,3H2,1-2H3,(H,28,29)
InChIKeyYHYDESUOVDFLIK-UHFFFAOYSA-N
MW454.71 g/mol
LogP6.17
Rot. Bonds4

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

1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid (PubChem CID 169258448) has the molecular formula C21H15Cl3FNO3 and a molecular weight of 454.71 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid
PubChem CID169258448
Molecular FormulaC21H15Cl3FNO3
Molecular Weight454.71 g/mol
Exact Mass453.01
IUPAC Name1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc(Cl)c(Cl)c2)c(C(=O)O)c(=O)n(-c2ccc(Cl)cc2F)c1C
InChIInChI=1S/C21H15Cl3FNO3/c1-3-13-10(2)26(17-7-5-12(22)9-16(17)25)20(27)19(21(28)29)18(13)11-4-6-14(23)15(24)8-11/h4-9H,3H2,1-2H3,(H,28,29)
InChIKeyYHYDESUOVDFLIK-UHFFFAOYSA-N
XLogP6.17
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 ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid (CID 169258448) is 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid is CCc1c(-c2ccc(Cl)c(Cl)c2)c(C(=O)O)c(=O)n(-c2ccc(Cl)cc2F)c1C.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid?
The InChIKey is YHYDESUOVDFLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3FNO3/c1-3-13-10(2)26(17-7-5-12(22)9-16(17)25)20(27)19(21(28)29)18(13)11-4-6-14(23)15(24)8-11/h4-9H,3H2,1-2H3,(H,28,29).
What are the key properties of 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid?
1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid has a molecular weight of 454.71 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-4-(3,4-dichlorophenyl)-5-ethyl-6-methyl-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 169258448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).