[2-(3-chloroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C14H13ClN2O4 — CID 2682165

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C14H13ClN2O4/c1-8-13(9(2)21-17-8)14(19)20-7-12(18)16-11-5-3-4-10(15)6-11/h3-6H,7H2,1-2H3,(H,16,18)
InChIKeySRALGUGLZHDHTM-UHFFFAOYSA-N
MW308.72 g/mol
LogP2.74
Rot. Bonds4

About [2-(3-chloroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-(3-chloroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 2682165) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID2682165
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C14H13ClN2O4/c1-8-13(9(2)21-17-8)14(19)20-7-12(18)16-11-5-3-4-10(15)6-11/h3-6H,7H2,1-2H3,(H,16,18)
InChIKeySRALGUGLZHDHTM-UHFFFAOYSA-N
XLogP2.74
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-iodoanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548746
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4840689
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 18082112
[2-(3-chloroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515596
[2-(3-chloroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46680882
[2-(3-acetamidoanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7531148
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7563095
[2-(3-chloroanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682034
[2-(4-butylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2682209
[2-(3-methoxyanilino)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507025
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7377059
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548787

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 2682165) is [2-(3-chloroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)OCC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is SRALGUGLZHDHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-8-13(9(2)21-17-8)14(19)20-7-12(18)16-11-5-3-4-10(15)6-11/h3-6H,7H2,1-2H3,(H,16,18).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-(3-chloroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 308.72 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2682165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).