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

C19H17ClN2O6 — CID 2283310

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(3-chloroanilino)-4-oxobutanoate
SMILESCc1ccc(C(=O)COC(=O)CCC(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17ClN2O6/c1-12-5-6-13(9-16(12)22(26)27)17(23)11-28-19(25)8-7-18(24)21-15-4-2-3-14(20)10-15/h2-6,9-10H,7-8,11H2,1H3,(H,21,24)
InChIKeyNMKFGUDQSDCGNN-UHFFFAOYSA-N
MW404.81 g/mol
LogP3.70
Rot. Bonds8

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

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(3-chloroanilino)-4-oxobutanoate (PubChem CID 2283310) 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-(3-chloroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(3-chloroanilino)-4-oxobutanoate
PubChem CID2283310
Molecular FormulaC19H17ClN2O6
Molecular Weight404.81 g/mol
Exact Mass404.08
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(3-chloroanilino)-4-oxobutanoate
SMILESCc1ccc(C(=O)COC(=O)CCC(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17ClN2O6/c1-12-5-6-13(9-16(12)22(26)27)17(23)11-28-19(25)8-7-18(24)21-15-4-2-3-14(20)10-15/h2-6,9-10H,7-8,11H2,1H3,(H,21,24)
InChIKeyNMKFGUDQSDCGNN-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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(3-chloroanilino)-4-oxobutanoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(3-chloroanilino)-4-oxobutanoate (CID 2283310) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(3-chloroanilino)-4-oxobutanoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(3-chloroanilino)-4-oxobutanoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(3-chloroanilino)-4-oxobutanoate is Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(3-chloroanilino)-4-oxobutanoate?
The InChIKey is NMKFGUDQSDCGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O6/c1-12-5-6-13(9-16(12)22(26)27)17(23)11-28-19(25)8-7-18(24)21-15-4-2-3-14(20)10-15/h2-6,9-10H,7-8,11H2,1H3,(H,21,24).
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(3-chloroanilino)-4-oxobutanoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(3-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-(3-chloroanilino)-4-oxobutanoate is sourced from PubChem (CID 2283310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).