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

C16H14ClFN2O3 — CID 37471922

IUPACmethyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H14ClFN2O3/c1-23-16(22)11-4-2-3-5-14(11)19-9-15(21)20-10-6-7-13(18)12(17)8-10/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyWNIXTFRIGHITBG-UHFFFAOYSA-N
MW336.75 g/mol
LogP3.32
Rot. Bonds5

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

methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzoate (PubChem CID 37471922) has the molecular formula C16H14ClFN2O3 and a molecular weight of 336.75 g/mol. Its IUPAC name is methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzoate
PubChem CID37471922
Molecular FormulaC16H14ClFN2O3
Molecular Weight336.75 g/mol
Exact Mass336.07
IUPAC Namemethyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H14ClFN2O3/c1-23-16(22)11-4-2-3-5-14(11)19-9-15(21)20-10-6-7-13(18)12(17)8-10/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyWNIXTFRIGHITBG-UHFFFAOYSA-N
XLogP3.32
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471968
methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
CID 9104065
2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-phenylbenzamide
CID 9105823
methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 108512480
methyl 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 37472030
methyl 2-[[2-(2,5-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 55434529
methyl 3-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-methylbenzoate
CID 34075159
N-(3-chloro-4-fluorophenyl)-2-(2-propan-2-ylanilino)acetamide
CID 54823258
methyl 2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37472105
N-(3-chloro-4-fluorophenyl)-2-(2,3-dichloroanilino)acetamide
CID 54815845
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542838
methyl 2-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471980

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzoate (CID 37471922) is methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzoate is COC(=O)c1ccccc1NCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is WNIXTFRIGHITBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O3/c1-23-16(22)11-4-2-3-5-14(11)19-9-15(21)20-10-6-7-13(18)12(17)8-10/h2-8,19H,9H2,1H3,(H,20,21).
What are the key properties of methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzoate?
methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 336.75 g/mol, XLogP of 3.32, 5 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-oxoethyl]amino]benzoate is sourced from PubChem (CID 37471922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).