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

C21H17ClN2O5 — CID 163387955

IUPAC2-(4-chlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2ccc([N+](=O)[O-])cc2)c(=O)c(C(=O)O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O5/c1-3-23-12(2)17(13-6-10-16(11-7-13)24(28)29)20(25)18(21(26)27)19(23)14-4-8-15(22)9-5-14/h4-11H,3H2,1-2H3,(H,26,27)
InChIKeyOYNQAZIRPVARPT-UHFFFAOYSA-N
MW412.83 g/mol
LogP4.77
Rot. Bonds5

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

2-(4-chlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylic acid (PubChem CID 163387955) has the molecular formula C21H17ClN2O5 and a molecular weight of 412.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylic acid
PubChem CID163387955
Molecular FormulaC21H17ClN2O5
Molecular Weight412.83 g/mol
Exact Mass412.08
IUPAC Name2-(4-chlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2ccc([N+](=O)[O-])cc2)c(=O)c(C(=O)O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O5/c1-3-23-12(2)17(13-6-10-16(11-7-13)24(28)29)20(25)18(21(26)27)19(23)14-4-8-15(22)9-5-14/h4-11H,3H2,1-2H3,(H,26,27)
InChIKeyOYNQAZIRPVARPT-UHFFFAOYSA-N
XLogP4.77
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 54.77
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-(4-chlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylic acid (CID 163387955) is 2-(4-chlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylic acid is CCn1c(C)c(-c2ccc([N+](=O)[O-])cc2)c(=O)c(C(=O)O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylic acid?
The InChIKey is OYNQAZIRPVARPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O5/c1-3-23-12(2)17(13-6-10-16(11-7-13)24(28)29)20(25)18(21(26)27)19(23)14-4-8-15(22)9-5-14/h4-11H,3H2,1-2H3,(H,26,27).
What are the key properties of 2-(4-chlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylic acid?
2-(4-chlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylic acid has a molecular weight of 412.83 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 163387955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).