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

C16H12ClFN2O4 — CID 108512480

IUPACmethyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H12ClFN2O4/c1-24-16(23)10-4-2-3-5-13(10)20-15(22)14(21)19-9-6-7-12(18)11(17)8-9/h2-8H,1H3,(H,19,21)(H,20,22)
InChIKeyZKQHOLHCONWEEY-UHFFFAOYSA-N
MW350.73 g/mol
LogP2.84
Rot. Bonds3

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

methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]benzoate (PubChem CID 108512480) has the molecular formula C16H12ClFN2O4 and a molecular weight of 350.73 g/mol. Its IUPAC name is methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]benzoate
PubChem CID108512480
Molecular FormulaC16H12ClFN2O4
Molecular Weight350.73 g/mol
Exact Mass350.05
IUPAC Namemethyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H12ClFN2O4/c1-24-16(23)10-4-2-3-5-13(10)20-15(22)14(21)19-9-6-7-12(18)11(17)8-9/h2-8H,1H3,(H,19,21)(H,20,22)
InChIKeyZKQHOLHCONWEEY-UHFFFAOYSA-N
XLogP2.84
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.73
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(3,4-difluoroanilino)-2-oxoacetyl]amino]benzoate
CID 108987505
methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471922
methyl 2-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851627
methyl 2-[(3,4-difluorophenyl)carbamoylamino]benzoate
CID 108992340
methyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9353337
methyl 2-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108512532
N'-(3-chloro-4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44998409
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542838
ethyl 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]amino]benzoate
CID 108501132
methyl 2-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19146268
methyl 2-[(3-chloro-4-methoxyphenyl)carbamoylamino]benzoate
CID 108991935
N'-(3-chloro-4-fluorophenyl)-N-(4-methylphenyl)oxamide
CID 44998410

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]benzoate (CID 108512480) is methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]benzoate?
The InChIKey is ZKQHOLHCONWEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O4/c1-24-16(23)10-4-2-3-5-13(10)20-15(22)14(21)19-9-6-7-12(18)11(17)8-9/h2-8H,1H3,(H,19,21)(H,20,22).
What are the key properties of methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]benzoate?
methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]benzoate has a molecular weight of 350.73 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108512480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).