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

C16H12ClFN2O4 — CID 108987036

IUPACmethyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C16H12ClFN2O4/c1-24-16(23)9-2-7-12(17)13(8-9)20-15(22)14(21)19-11-5-3-10(18)4-6-11/h2-8H,1H3,(H,19,21)(H,20,22)
InChIKeyNUFSQQTUEIFUOD-UHFFFAOYSA-N
MW350.73 g/mol
LogP2.84
Rot. Bonds3

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

methyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate (PubChem CID 108987036) has the molecular formula C16H12ClFN2O4 and a molecular weight of 350.73 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
PubChem CID108987036
Molecular FormulaC16H12ClFN2O4
Molecular Weight350.73 g/mol
Exact Mass350.05
IUPAC Namemethyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C16H12ClFN2O4/c1-24-16(23)9-2-7-12(17)13(8-9)20-15(22)14(21)19-11-5-3-10(18)4-6-11/h2-8H,1H3,(H,19,21)(H,20,22)
InChIKeyNUFSQQTUEIFUOD-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 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 44999647
methyl 4-chloro-3-[[2-(2-chloroanilino)-2-oxoacetyl]amino]benzoate
CID 108987050
methyl 4-chloro-3-[[2-[[2-(4-fluorophenyl)acetyl]amino]acetyl]amino]benzoate
CID 113000016
methyl 4-chloro-3-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108987118
methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate
CID 108989193
methyl 4-chloro-3-(phenylcarbamoylamino)benzoate
CID 110423296
methyl 4-chloro-3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate
CID 108956391
methyl 4-chloro-3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
CID 100646448
methyl 4-chloro-3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
CID 100646435
methyl 4-chloro-3-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate
CID 108986502
methyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 2402760
methyl 4-chloro-3-[[1-(4-fluorophenyl)cyclopropyl]methylcarbamoylamino]benzoate
CID 113214388

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate (CID 108987036) is methyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate?
The InChIKey is NUFSQQTUEIFUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O4/c1-24-16(23)9-2-7-12(17)13(8-9)20-15(22)14(21)19-11-5-3-10(18)4-6-11/h2-8H,1H3,(H,19,21)(H,20,22).
What are the key properties of methyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate?
methyl 4-chloro-3-[[2-(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 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108987036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).