[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate

C16H14ClN3O4 — CID 7531399

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCc1noc(C)c1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H14ClN3O4/c1-3-13-15(9(2)24-20-13)16(22)23-8-14(21)19-11-5-4-10(7-18)12(17)6-11/h4-6H,3,8H2,1-2H3,(H,19,21)
InChIKeyNZPJDDIWVUHGFI-UHFFFAOYSA-N
MW347.76 g/mol
LogP2.87
Rot. Bonds5

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 7531399) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID7531399
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCc1noc(C)c1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H14ClN3O4/c1-3-13-15(9(2)24-20-13)16(22)23-8-14(21)19-11-5-4-10(7-18)12(17)6-11/h4-6H,3,8H2,1-2H3,(H,19,21)
InChIKeyNZPJDDIWVUHGFI-UHFFFAOYSA-N
XLogP2.87
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529303
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46613897
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7660575
[2-(3-acetamidoanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7531148
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate
CID 8708615
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 4790436
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624807
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724580
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502300
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927109

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate (CID 7531399) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate is CCc1noc(C)c1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is NZPJDDIWVUHGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-3-13-15(9(2)24-20-13)16(22)23-8-14(21)19-11-5-4-10(7-18)12(17)6-11/h4-6H,3,8H2,1-2H3,(H,19,21).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 347.76 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7531399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).