[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate

C22H18ClN3O4 — CID 16603298

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
SMILESCc1ccc(-c2cnc(CCC(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)o2)cc1
InChIInChI=1S/C22H18ClN3O4/c1-14-2-4-15(5-3-14)19-12-25-21(30-19)8-9-22(28)29-13-20(27)26-17-7-6-16(11-24)18(23)10-17/h2-7,10,12H,8-9,13H2,1H3,(H,26,27)
InChIKeyJSEUYADXZOJYLX-UHFFFAOYSA-N
MW423.86 g/mol
LogP4.29
Rot. Bonds7

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate (PubChem CID 16603298) has the molecular formula C22H18ClN3O4 and a molecular weight of 423.86 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
PubChem CID16603298
Molecular FormulaC22H18ClN3O4
Molecular Weight423.86 g/mol
Exact Mass423.10
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
SMILESCc1ccc(-c2cnc(CCC(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)o2)cc1
InChIInChI=1S/C22H18ClN3O4/c1-14-2-4-15(5-3-14)19-12-25-21(30-19)8-9-22(28)29-13-20(27)26-17-7-6-16(11-24)18(23)10-17/h2-7,10,12H,8-9,13H2,1H3,(H,26,27)
InChIKeyJSEUYADXZOJYLX-UHFFFAOYSA-N
XLogP4.29
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 42085127
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 16579833
dimethyl 5-[[2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 16579925
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 42490406
[2-(4-ethoxyanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 16579877
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 16579827
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-(4-methylphenyl)propanamide
CID 16590390
[2-(2-chloroanilino)-2-oxoethyl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 42295659
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
N-(3-chloro-4-methoxyphenyl)-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16591918
N-(3,5-dimethoxyphenyl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 17422470
N-(3,4-dichlorophenyl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16590384

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate (CID 16603298) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate is Cc1ccc(-c2cnc(CCC(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)o2)cc1.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is JSEUYADXZOJYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4/c1-14-2-4-15(5-3-14)19-12-25-21(30-19)8-9-22(28)29-13-20(27)26-17-7-6-16(11-24)18(23)10-17/h2-7,10,12H,8-9,13H2,1H3,(H,26,27).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 423.86 g/mol, XLogP of 4.29, 7 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-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 16603298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).