tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoate

C23H19Cl2F3N2O3 — CID 123614261

IUPACtert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoate
SMILESCc1cc(C2=CC(c3cc(Cl)c(C#N)c(Cl)c3)(C(F)(F)F)ON2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H19Cl2F3N2O3/c1-12-7-13(5-6-15(12)20(31)32-21(2,3)4)19-10-22(33-30-19,23(26,27)28)14-8-17(24)16(11-29)18(25)9-14/h5-10,30H,1-4H3
InChIKeyYGBRLQHXTBQTOV-UHFFFAOYSA-N
MW499.32 g/mol
LogP6.46
Rot. Bonds3

About tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoate

tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoate (PubChem CID 123614261) has the molecular formula C23H19Cl2F3N2O3 and a molecular weight of 499.32 g/mol. Its IUPAC name is tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoate
PubChem CID123614261
Molecular FormulaC23H19Cl2F3N2O3
Molecular Weight499.32 g/mol
Exact Mass498.07
IUPAC Nametert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoate
SMILESCc1cc(C2=CC(c3cc(Cl)c(C#N)c(Cl)c3)(C(F)(F)F)ON2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H19Cl2F3N2O3/c1-12-7-13(5-6-15(12)20(31)32-21(2,3)4)19-10-22(33-30-19,23(26,27)28)14-8-17(24)16(11-29)18(25)9-14/h5-10,30H,1-4H3
InChIKeyYGBRLQHXTBQTOV-UHFFFAOYSA-N
XLogP6.46
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.32
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 67246689
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one
CID 91453524
tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoic acid
CID 159591302
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 91379496
tert-butyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetate
CID 90841079
N-(5-chloro-2-pyridinyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 90862528
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-N',2-dimethylbenzenecarboximidamide
CID 91422167
N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2,4-difluorophenyl)-2-methylbenzamide
CID 91149497
4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoic acid
CID 90866235
5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 91546984
N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]acetamide
CID 123575198
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 91583660

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoate?
The IUPAC name of tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoate (CID 123614261) is tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoate?
The canonical SMILES for tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoate is Cc1cc(C2=CC(c3cc(Cl)c(C#N)c(Cl)c3)(C(F)(F)F)ON2)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoate?
The InChIKey is YGBRLQHXTBQTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N2O3/c1-12-7-13(5-6-15(12)20(31)32-21(2,3)4)19-10-22(33-30-19,23(26,27)28)14-8-17(24)16(11-29)18(25)9-14/h5-10,30H,1-4H3.
What are the key properties of tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoate?
tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoate has a molecular weight of 499.32 g/mol, XLogP of 6.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoate is sourced from PubChem (CID 123614261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).