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

C21H15Cl2FN2O5 — CID 163388142

IUPAC5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2ccc(Cl)cc2F)c(=O)c(C(=O)O)c1-c1ccc(Cl)c([N+](=O)[O-])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)11-4-7-14(23)16(8-11)26(30)31/h4-9H,3H2,1-2H3,(H,28,29)
InChIKeyDERMLIJLBPBQPZ-UHFFFAOYSA-N
MW465.26 g/mol
LogP5.56
Rot. Bonds5

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

5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (PubChem CID 163388142) has the molecular formula C21H15Cl2FN2O5 and a molecular weight of 465.26 g/mol. Its IUPAC name is 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
PubChem CID163388142
Molecular FormulaC21H15Cl2FN2O5
Molecular Weight465.26 g/mol
Exact Mass464.03
IUPAC Name5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2ccc(Cl)cc2F)c(=O)c(C(=O)O)c1-c1ccc(Cl)c([N+](=O)[O-])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)11-4-7-14(23)16(8-11)26(30)31/h4-9H,3H2,1-2H3,(H,28,29)
InChIKeyDERMLIJLBPBQPZ-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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Related Compounds

4-(2-Chloro-3-nitrophenyl)-1-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2,4,6-trimethylpyridine-3,5-dicarboxylic acid
CID 70042713
Methyl 5-(4-chloro-2-fluorophenyl)-2-(3-chloro-4-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate
CID 163387910
5-(4-Chloro-2-fluorophenyl)-2-(3-chloro-4-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163387952
Methyl 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate
CID 163387960
2-(4-Chloro-3-fluorophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163387981
5-(4-Chloro-2-fluorophenyl)-2-(4-chloro-3-fluorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163387993
5-(4-Chloro-3-fluorophenyl)-2-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388170
5-(4-Chlorophenyl)-2-methyl-4-oxo-1-phenylpyridine-3-carboxylic acid
CID 14075364
1-[[2-[2-[(4-chlorophenyl)methyl-methylamino]ethyl]cyclopropyl]methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 70396962
2-(4-Chlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylic acid
CID 163387955
Methyl 2-(4-chloro-3-nitrophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate
CID 163388008
2-(4-Chloro-3-nitrophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388022

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (CID 163388142) is 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-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(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is DERMLIJLBPBQPZ-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)11-4-7-14(23)16(8-11)26(30)31/h4-9H,3H2,1-2H3,(H,28,29).
What are the key properties of 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-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-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 163388142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).