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

C16H12F2N2O4 — CID 108987505

IUPACmethyl 2-[[2-(3,4-difluoroanilino)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H12F2N2O4/c1-24-16(23)10-4-2-3-5-13(10)20-15(22)14(21)19-9-6-7-11(17)12(18)8-9/h2-8H,1H3,(H,19,21)(H,20,22)
InChIKeyLHLACTDOLOLYLU-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.33
Rot. Bonds3

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

methyl 2-[[2-(3,4-difluoroanilino)-2-oxoacetyl]amino]benzoate (PubChem CID 108987505) has the molecular formula C16H12F2N2O4 and a molecular weight of 334.28 g/mol. Its IUPAC name is methyl 2-[[2-(3,4-difluoroanilino)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,4-difluoroanilino)-2-oxoacetyl]amino]benzoate
PubChem CID108987505
Molecular FormulaC16H12F2N2O4
Molecular Weight334.28 g/mol
Exact Mass334.08
IUPAC Namemethyl 2-[[2-(3,4-difluoroanilino)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H12F2N2O4/c1-24-16(23)10-4-2-3-5-13(10)20-15(22)14(21)19-9-6-7-11(17)12(18)8-9/h2-8H,1H3,(H,19,21)(H,20,22)
InChIKeyLHLACTDOLOLYLU-UHFFFAOYSA-N
XLogP2.33
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(3,4-difluoroanilino)-2-oxoacetyl]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 2-[(3,4-difluorophenyl)carbamoylamino]benzoate
CID 108992340
methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 108512480
methyl 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471968
methyl 2-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108512532
methyl 2-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109222267
methyl 3-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-methylbenzoate
CID 34075159
methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
methyl 2-[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108500027
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
methyl 2-[[2-(ethylamino)-2-oxoacetyl]amino]benzoate
CID 108512394
N'-(2,3-dichlorophenyl)-N-(3,4-difluorophenyl)oxamide
CID 108987778
methyl 2-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851627

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,4-difluoroanilino)-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3,4-difluoroanilino)-2-oxoacetyl]amino]benzoate (CID 108987505) is methyl 2-[[2-(3,4-difluoroanilino)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3,4-difluoroanilino)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3,4-difluoroanilino)-2-oxoacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-[[2-(3,4-difluoroanilino)-2-oxoacetyl]amino]benzoate?
The InChIKey is LHLACTDOLOLYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O4/c1-24-16(23)10-4-2-3-5-13(10)20-15(22)14(21)19-9-6-7-11(17)12(18)8-9/h2-8H,1H3,(H,19,21)(H,20,22).
What are the key properties of methyl 2-[[2-(3,4-difluoroanilino)-2-oxoacetyl]amino]benzoate?
methyl 2-[[2-(3,4-difluoroanilino)-2-oxoacetyl]amino]benzoate has a molecular weight of 334.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,4-difluoroanilino)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108987505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).