methyl 4-chloro-3-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]benzoate

C17H14Cl2N2O4 — CID 108987118

IUPACmethyl 4-chloro-3-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C(=O)Nc2ccc(Cl)cc2C)c1
InChIInChI=1S/C17H14Cl2N2O4/c1-9-7-11(18)4-6-13(9)20-15(22)16(23)21-14-8-10(17(24)25-2)3-5-12(14)19/h3-8H,1-2H3,(H,20,22)(H,21,23)
InChIKeyRWNNZGLMCKXCPM-UHFFFAOYSA-N
MW381.22 g/mol
LogP3.67
Rot. Bonds3

About methyl 4-chloro-3-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]benzoate

methyl 4-chloro-3-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]benzoate (PubChem CID 108987118) has the molecular formula C17H14Cl2N2O4 and a molecular weight of 381.22 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]benzoate
PubChem CID108987118
Molecular FormulaC17H14Cl2N2O4
Molecular Weight381.22 g/mol
Exact Mass380.03
IUPAC Namemethyl 4-chloro-3-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C(=O)Nc2ccc(Cl)cc2C)c1
InChIInChI=1S/C17H14Cl2N2O4/c1-9-7-11(18)4-6-13(9)20-15(22)16(23)21-14-8-10(17(24)25-2)3-5-12(14)19/h3-8H,1-2H3,(H,20,22)(H,21,23)
InChIKeyRWNNZGLMCKXCPM-UHFFFAOYSA-N
XLogP3.67
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 4-chloro-3-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[(2,4-dichlorophenyl)carbamoylamino]benzoate
CID 108992420
methyl 4-chloro-3-[[2-(2-chloroanilino)-2-oxoacetyl]amino]benzoate
CID 108987050
N'-(2,5-dichlorophenyl)-N-(2,4-dimethylphenyl)oxamide
CID 108500949
methyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 108987036
N-(4-chloro-2-methylphenyl)-N'-(2,3,4-trifluorophenyl)oxamide
CID 108524160
methyl 4-[(3,5-dichlorobenzoyl)amino]-3-methylbenzoate
CID 35248663
methyl N-(4-chloro-2-methylphenyl)carbamate
CID 3262623
methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108955199
methyl 3-[(3-amino-4-methylbenzoyl)amino]-4-chlorobenzoate
CID 28723647
methyl 2-(2,5-dichloroanilino)-2-oxoacetate
CID 11543309
dimethyl 2-[(2,5-dichlorobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1279607
methyl 4-[[2-(2,5-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 9083030

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]benzoate (CID 108987118) is methyl 4-chloro-3-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)C(=O)Nc2ccc(Cl)cc2C)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]benzoate?
The InChIKey is RWNNZGLMCKXCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O4/c1-9-7-11(18)4-6-13(9)20-15(22)16(23)21-14-8-10(17(24)25-2)3-5-12(14)19/h3-8H,1-2H3,(H,20,22)(H,21,23).
What are the key properties of methyl 4-chloro-3-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]benzoate?
methyl 4-chloro-3-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]benzoate has a molecular weight of 381.22 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108987118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).