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

C21H16Cl2N2O5 — CID 163388151

IUPAC2-(3-chloro-4-nitrophenyl)-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([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C21H16Cl2N2O5/c1-3-24-11(2)17(12-4-7-14(22)8-5-12)20(26)18(21(27)28)19(24)13-6-9-16(25(29)30)15(23)10-13/h4-10H,3H2,1-2H3,(H,27,28)
InChIKeyGLDXJBNAIDPOCD-UHFFFAOYSA-N
MW447.27 g/mol
LogP5.42
Rot. Bonds5

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

2-(3-chloro-4-nitrophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (PubChem CID 163388151) has the molecular formula C21H16Cl2N2O5 and a molecular weight of 447.27 g/mol. Its IUPAC name is 2-(3-chloro-4-nitrophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-nitrophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
PubChem CID163388151
Molecular FormulaC21H16Cl2N2O5
Molecular Weight447.27 g/mol
Exact Mass446.04
IUPAC Name2-(3-chloro-4-nitrophenyl)-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([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C21H16Cl2N2O5/c1-3-24-11(2)17(12-4-7-14(22)8-5-12)20(26)18(21(27)28)19(24)13-6-9-16(25(29)30)15(23)10-13/h4-10H,3H2,1-2H3,(H,27,28)
InChIKeyGLDXJBNAIDPOCD-UHFFFAOYSA-N
XLogP5.42
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.27
LogP ≤ 55.42
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 2-(3-chloro-4-nitrophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-nitrophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (CID 163388151) is 2-(3-chloro-4-nitrophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-nitrophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-nitrophenyl)-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([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-nitrophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is GLDXJBNAIDPOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O5/c1-3-24-11(2)17(12-4-7-14(22)8-5-12)20(26)18(21(27)28)19(24)13-6-9-16(25(29)30)15(23)10-13/h4-10H,3H2,1-2H3,(H,27,28).
What are the key properties of 2-(3-chloro-4-nitrophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
2-(3-chloro-4-nitrophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 447.27 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-nitrophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 163388151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).