diethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate

C23H20ClFN2O6 — CID 43009709

IUPACdiethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc(C(=O)OCC)c1
InChIInChI=1S/C23H20ClFN2O6/c1-4-31-22(29)13-9-14(23(30)32-5-2)11-15(10-13)26-21(28)18-12(3)33-27-20(18)19-16(24)7-6-8-17(19)25/h6-11H,4-5H2,1-3H3,(H,26,28)
InChIKeyLFHKJARIZPEULA-UHFFFAOYSA-N
MW474.87 g/mol
LogP5.05
Rot. Bonds7

About diethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate

diethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 43009709) has the molecular formula C23H20ClFN2O6 and a molecular weight of 474.87 g/mol. Its IUPAC name is diethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID43009709
Molecular FormulaC23H20ClFN2O6
Molecular Weight474.87 g/mol
Exact Mass474.10
IUPAC Namediethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc(C(=O)OCC)c1
InChIInChI=1S/C23H20ClFN2O6/c1-4-31-22(29)13-9-14(23(30)32-5-2)11-15(10-13)26-21(28)18-12(3)33-27-20(18)19-16(24)7-6-8-17(19)25/h6-11H,4-5H2,1-3H3,(H,26,28)
InChIKeyLFHKJARIZPEULA-UHFFFAOYSA-N
XLogP5.05
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.87
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze diethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

3-(2-chloro-6-fluorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 31365657
3-(2-chloro-6-fluorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 2811851
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
3-(2-chloro-6-fluorophenyl)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 52666564
3-(2-chloro-6-fluorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 38809408
ethyl 3-[[3-(2,4-difluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate
CID 50805811
3-(2-chloro-6-fluorophenyl)-N-(4,6-dimethylpyrimidin-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 5223953
3-(2-chloro-6-fluorophenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 34546564
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529383
3-(2-chloro-6-fluorophenyl)-N-(2,4-difluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 9209306
N-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 3319119

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate (CID 43009709) is diethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is LFHKJARIZPEULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O6/c1-4-31-22(29)13-9-14(23(30)32-5-2)11-15(10-13)26-21(28)18-12(3)33-27-20(18)19-16(24)7-6-8-17(19)25/h6-11H,4-5H2,1-3H3,(H,26,28).
What are the key properties of diethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate?
diethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 474.87 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 43009709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).