methyl 3-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]benzoate

C16H14F2N2O3 — CID 36586894

IUPACmethyl 3-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCC(=O)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C16H14F2N2O3/c1-23-16(22)10-3-2-4-12(7-10)19-9-15(21)20-14-6-5-11(17)8-13(14)18/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyNJJPYJAXVYDWBP-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.80
Rot. Bonds5

About methyl 3-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]benzoate

methyl 3-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]benzoate (PubChem CID 36586894) has the molecular formula C16H14F2N2O3 and a molecular weight of 320.30 g/mol. Its IUPAC name is methyl 3-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]benzoate
PubChem CID36586894
Molecular FormulaC16H14F2N2O3
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Namemethyl 3-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCC(=O)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C16H14F2N2O3/c1-23-16(22)10-3-2-4-12(7-10)19-9-15(21)20-14-6-5-11(17)8-13(14)18/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyNJJPYJAXVYDWBP-UHFFFAOYSA-N
XLogP2.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 34067227
methyl 3-[(2-methoxy-2-oxoethyl)amino]benzoate
CID 22080521
2-(2,4-difluoroanilino)-N-(2,4-difluorophenyl)acetamide
CID 109011050
methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate
CID 36587024
methyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 36586938
2-(3-bromoanilino)-N-(4-bromo-2-fluorophenyl)acetamide
CID 9080342
methyl 3-[[5-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109270233
methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 108992868
N-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-methylbenzamide
CID 9165041
methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104465
methyl 3-[(2,4-difluorobenzoyl)amino]benzoate
CID 40652964
N-(2,4-difluorophenyl)-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide
CID 16580967

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]benzoate (CID 36586894) is methyl 3-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]benzoate is COC(=O)c1cccc(NCC(=O)Nc2ccc(F)cc2F)c1.
What is the InChIKey of methyl 3-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is NJJPYJAXVYDWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O3/c1-23-16(22)10-3-2-4-12(7-10)19-9-15(21)20-14-6-5-11(17)8-13(14)18/h2-8,19H,9H2,1H3,(H,20,21).
What are the key properties of methyl 3-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]benzoate?
methyl 3-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 320.30 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 36586894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).