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

C21H16Cl2FNO3 — CID 163387981

IUPAC2-(4-chloro-3-fluorophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2ccc(Cl)cc2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H16Cl2FNO3/c1-3-25-11(2)17(12-4-7-14(22)8-5-12)20(26)18(21(27)28)19(25)13-6-9-15(23)16(24)10-13/h4-10H,3H2,1-2H3,(H,27,28)
InChIKeyKEHICQCGPKIKKK-UHFFFAOYSA-N
MW420.27 g/mol
LogP5.65
Rot. Bonds4

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

2-(4-chloro-3-fluorophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (PubChem CID 163387981) has the molecular formula C21H16Cl2FNO3 and a molecular weight of 420.27 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
PubChem CID163387981
Molecular FormulaC21H16Cl2FNO3
Molecular Weight420.27 g/mol
Exact Mass419.05
IUPAC Name2-(4-chloro-3-fluorophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2ccc(Cl)cc2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H16Cl2FNO3/c1-3-25-11(2)17(12-4-7-14(22)8-5-12)20(26)18(21(27)28)19(25)13-6-9-15(23)16(24)10-13/h4-10H,3H2,1-2H3,(H,27,28)
InChIKeyKEHICQCGPKIKKK-UHFFFAOYSA-N
XLogP5.65
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.27
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (CID 163387981) is 2-(4-chloro-3-fluorophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is CCn1c(C)c(-c2ccc(Cl)cc2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is KEHICQCGPKIKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FNO3/c1-3-25-11(2)17(12-4-7-14(22)8-5-12)20(26)18(21(27)28)19(25)13-6-9-15(23)16(24)10-13/h4-10H,3H2,1-2H3,(H,27,28).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
2-(4-chloro-3-fluorophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 420.27 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 163387981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).