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

C20H14ClN3O4 — CID 4802550

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C20H14ClN3O4/c1-12-18(19(24-28-12)13-5-3-2-4-6-13)20(26)27-11-17(25)23-16-9-15(21)8-7-14(16)10-22/h2-9H,11H2,1H3,(H,23,25)
InChIKeyDFUBUITZNPGSKJ-UHFFFAOYSA-N
MW395.80 g/mol
LogP3.97
Rot. Bonds5

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

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 4802550) has the molecular formula C20H14ClN3O4 and a molecular weight of 395.80 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
PubChem CID4802550
Molecular FormulaC20H14ClN3O4
Molecular Weight395.80 g/mol
Exact Mass395.07
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C20H14ClN3O4/c1-12-18(19(24-28-12)13-5-3-2-4-6-13)20(26)27-11-17(25)23-16-9-15(21)8-7-14(16)10-22/h2-9H,11H2,1H3,(H,23,25)
InChIKeyDFUBUITZNPGSKJ-UHFFFAOYSA-N
XLogP3.97
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.80
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate
CID 4858479
[2-(2,3-dichloroanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7581681
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(2,5-dimethylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 4828943
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7235317
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529303
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 4803191
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7581407
(2-cyanophenyl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2629944
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670497
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 4830889
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7715359

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (CID 4802550) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The InChIKey is DFUBUITZNPGSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O4/c1-12-18(19(24-28-12)13-5-3-2-4-6-13)20(26)27-11-17(25)23-16-9-15(21)8-7-14(16)10-22/h2-9H,11H2,1H3,(H,23,25).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 395.80 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 4802550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).