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

C21H19ClN2O4 — CID 7235317

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2c(-c3ccccc3)noc2C)c(Cl)c1
InChIInChI=1S/C21H19ClN2O4/c1-12-9-13(2)19(16(22)10-12)23-17(25)11-27-21(26)18-14(3)28-24-20(18)15-7-5-4-6-8-15/h4-10H,11H2,1-3H3,(H,23,25)
InChIKeyHEEZXKAYPUFWAC-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.72
Rot. Bonds5

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

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 7235317) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
PubChem CID7235317
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2c(-c3ccccc3)noc2C)c(Cl)c1
InChIInChI=1S/C21H19ClN2O4/c1-12-9-13(2)19(16(22)10-12)23-17(25)11-27-21(26)18-14(3)28-24-20(18)15-7-5-4-6-8-15/h4-10H,11H2,1-3H3,(H,23,25)
InChIKeyHEEZXKAYPUFWAC-UHFFFAOYSA-N
XLogP4.72
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 4828943
[2-(2,3-dichloroanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7581681
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7581407
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7715359
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 4802550
[2-(benzhydrylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2614483
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 4830889
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7581443
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7581581
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529376
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 8847596
[2-oxo-2-(2-phenylpropylamino)ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 16505272

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (CID 7235317) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is Cc1cc(C)c(NC(=O)COC(=O)c2c(-c3ccccc3)noc2C)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The InChIKey is HEEZXKAYPUFWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-12-9-13(2)19(16(22)10-12)23-17(25)11-27-21(26)18-14(3)28-24-20(18)15-7-5-4-6-8-15/h4-10H,11H2,1-3H3,(H,23,25).
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 398.85 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7235317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).