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

C21H15Cl2FN2O5 — CID 163387952

IUPAC5-(4-chloro-2-fluorophenyl)-2-(3-chloro-4-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2ccc(Cl)cc2F)c(=O)c(C(=O)O)c1-c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C21H15Cl2FN2O5/c1-3-25-10(2)17(13-6-5-12(22)9-15(13)24)20(27)18(21(28)29)19(25)11-4-7-16(26(30)31)14(23)8-11/h4-9H,3H2,1-2H3,(H,28,29)
InChIKeyJCXZKJMTENNTPS-UHFFFAOYSA-N
MW465.26 g/mol
LogP5.56
Rot. Bonds5

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

5-(4-chloro-2-fluorophenyl)-2-(3-chloro-4-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (PubChem CID 163387952) has the molecular formula C21H15Cl2FN2O5 and a molecular weight of 465.26 g/mol. Its IUPAC name is 5-(4-chloro-2-fluorophenyl)-2-(3-chloro-4-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chloro-2-fluorophenyl)-2-(3-chloro-4-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
PubChem CID163387952
Molecular FormulaC21H15Cl2FN2O5
Molecular Weight465.26 g/mol
Exact Mass464.03
IUPAC Name5-(4-chloro-2-fluorophenyl)-2-(3-chloro-4-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2ccc(Cl)cc2F)c(=O)c(C(=O)O)c1-c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C21H15Cl2FN2O5/c1-3-25-10(2)17(13-6-5-12(22)9-15(13)24)20(27)18(21(28)29)19(25)11-4-7-16(26(30)31)14(23)8-11/h4-9H,3H2,1-2H3,(H,28,29)
InChIKeyJCXZKJMTENNTPS-UHFFFAOYSA-N
XLogP5.56
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.26
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-fluorophenyl)-2-(3-chloro-4-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 5-(4-chloro-2-fluorophenyl)-2-(3-chloro-4-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (CID 163387952) is 5-(4-chloro-2-fluorophenyl)-2-(3-chloro-4-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 5-(4-chloro-2-fluorophenyl)-2-(3-chloro-4-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 5-(4-chloro-2-fluorophenyl)-2-(3-chloro-4-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is CCn1c(C)c(-c2ccc(Cl)cc2F)c(=O)c(C(=O)O)c1-c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 5-(4-chloro-2-fluorophenyl)-2-(3-chloro-4-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is JCXZKJMTENNTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FN2O5/c1-3-25-10(2)17(13-6-5-12(22)9-15(13)24)20(27)18(21(28)29)19(25)11-4-7-16(26(30)31)14(23)8-11/h4-9H,3H2,1-2H3,(H,28,29).
What are the key properties of 5-(4-chloro-2-fluorophenyl)-2-(3-chloro-4-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
5-(4-chloro-2-fluorophenyl)-2-(3-chloro-4-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 465.26 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-fluorophenyl)-2-(3-chloro-4-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 163387952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).