[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate

C19H17ClN2O6 — CID 2283939

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate
SMILESCc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17ClN2O6/c1-12-6-7-13(10-16(12)22(26)27)17(23)11-28-19(25)9-8-18(24)21-15-5-3-2-4-14(15)20/h2-7,10H,8-9,11H2,1H3,(H,21,24)
InChIKeyJMKGWFJNNWPBLS-UHFFFAOYSA-N
MW404.81 g/mol
LogP3.70
Rot. Bonds8

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate (PubChem CID 2283939) has the molecular formula C19H17ClN2O6 and a molecular weight of 404.81 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate
PubChem CID2283939
Molecular FormulaC19H17ClN2O6
Molecular Weight404.81 g/mol
Exact Mass404.08
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate
SMILESCc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17ClN2O6/c1-12-6-7-13(10-16(12)22(26)27)17(23)11-28-19(25)9-8-18(24)21-15-5-3-2-4-14(15)20/h2-7,10H,8-9,11H2,1H3,(H,21,24)
InChIKeyJMKGWFJNNWPBLS-UHFFFAOYSA-N
XLogP3.70
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate (CID 2283939) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate is Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate?
The InChIKey is JMKGWFJNNWPBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O6/c1-12-6-7-13(10-16(12)22(26)27)17(23)11-28-19(25)9-8-18(24)21-15-5-3-2-4-14(15)20/h2-7,10H,8-9,11H2,1H3,(H,21,24).
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate has a molecular weight of 404.81 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-chloroanilino)-4-oxobutanoate is sourced from PubChem (CID 2283939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).