[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C20H12Cl2FN3O4 — CID 16529303

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H12Cl2FN3O4/c1-10-17(19(26-30-10)18-13(21)3-2-4-15(18)23)20(28)29-9-16(27)25-12-6-5-11(8-24)14(22)7-12/h2-7H,9H2,1H3,(H,25,27)
InChIKeyQWTZJGIXNNQORQ-UHFFFAOYSA-N
MW448.24 g/mol
LogP4.76
Rot. Bonds5

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 16529303) has the molecular formula C20H12Cl2FN3O4 and a molecular weight of 448.24 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID16529303
Molecular FormulaC20H12Cl2FN3O4
Molecular Weight448.24 g/mol
Exact Mass447.02
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H12Cl2FN3O4/c1-10-17(19(26-30-10)18-13(21)3-2-4-15(18)23)20(28)29-9-16(27)25-12-6-5-11(8-24)14(22)7-12/h2-7H,9H2,1H3,(H,25,27)
InChIKeyQWTZJGIXNNQORQ-UHFFFAOYSA-N
XLogP4.76
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.24
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529381
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529311
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529383
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529376
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7531399
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46613897
(2-cyanophenyl)methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9341086
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529337
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 8762863
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9341111
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate
CID 8708615
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 16529303) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is QWTZJGIXNNQORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2FN3O4/c1-10-17(19(26-30-10)18-13(21)3-2-4-15(18)23)20(28)29-9-16(27)25-12-6-5-11(8-24)14(22)7-12/h2-7H,9H2,1H3,(H,25,27).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 448.24 g/mol, XLogP of 4.76, 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-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 16529303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).