tert-butyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetate

C24H23Cl2F3N2O4 — CID 90841079

IUPACtert-butyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetate
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1C=NOCC(=O)OC(C)(C)C
InChIInChI=1S/C24H23Cl2F3N2O4/c1-14-7-15(5-6-16(14)12-30-33-13-21(32)34-22(2,3)4)20-11-23(35-31-20,24(27,28)29)17-8-18(25)10-19(26)9-17/h5-12,31H,13H2,1-4H3
InChIKeyMZMHBARTZSHMRQ-UHFFFAOYSA-N
MW531.36 g/mol
LogP6.33
Rot. Bonds6

About tert-butyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetate

tert-butyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetate (PubChem CID 90841079) has the molecular formula C24H23Cl2F3N2O4 and a molecular weight of 531.36 g/mol. Its IUPAC name is tert-butyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetate
PubChem CID90841079
Molecular FormulaC24H23Cl2F3N2O4
Molecular Weight531.36 g/mol
Exact Mass530.10
IUPAC Nametert-butyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetate
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1C=NOCC(=O)OC(C)(C)C
InChIInChI=1S/C24H23Cl2F3N2O4/c1-14-7-15(5-6-16(14)12-30-33-13-21(32)34-22(2,3)4)20-11-23(35-31-20,24(27,28)29)17-8-18(25)10-19(26)9-17/h5-12,31H,13H2,1-4H3
InChIKeyMZMHBARTZSHMRQ-UHFFFAOYSA-N
XLogP6.33
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.36
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 91546984
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one
CID 91453524
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-N',2-dimethylbenzenecarboximidamide
CID 91422167
tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 123614261
propyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
CID 91006998
2-chloroethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
CID 91474632
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-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 91379496
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-(difluoromethoxy)-N-(ethoxyiminomethyl)benzamide
CID 136658871
methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoate
CID 123709444
N-(5-chloro-2-pyridinyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 90862528
3-(3-chloro-4-fluorophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 91168948

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetate?
The IUPAC name of tert-butyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetate (CID 90841079) is tert-butyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetate.
What is the SMILES notation for tert-butyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetate?
The canonical SMILES for tert-butyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetate is Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1C=NOCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetate?
The InChIKey is MZMHBARTZSHMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F3N2O4/c1-14-7-15(5-6-16(14)12-30-33-13-21(32)34-22(2,3)4)20-11-23(35-31-20,24(27,28)29)17-8-18(25)10-19(26)9-17/h5-12,31H,13H2,1-4H3.
What are the key properties of tert-butyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetate?
tert-butyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetate has a molecular weight of 531.36 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetate is sourced from PubChem (CID 90841079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).