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

C23H22Cl2F3NO3S — CID 86715968

IUPACtert-butyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1SCC(=O)OC(C)(C)C
InChIInChI=1S/C23H22Cl2F3NO3S/c1-13-7-14(5-6-19(13)33-12-20(30)31-21(2,3)4)18-11-22(32-29-18,23(26,27)28)15-8-16(24)10-17(25)9-15/h5-10H,11-12H2,1-4H3
InChIKeyRYWMYYXXVZJBCG-UHFFFAOYSA-N
MW520.40 g/mol
LogP7.32
Rot. Bonds5

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

tert-butyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate (PubChem CID 86715968) has the molecular formula C23H22Cl2F3NO3S and a molecular weight of 520.40 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate
PubChem CID86715968
Molecular FormulaC23H22Cl2F3NO3S
Molecular Weight520.40 g/mol
Exact Mass519.06
IUPAC Nametert-butyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1SCC(=O)OC(C)(C)C
InChIInChI=1S/C23H22Cl2F3NO3S/c1-13-7-14(5-6-19(13)33-12-20(30)31-21(2,3)4)18-11-22(32-29-18,23(26,27)28)15-8-16(24)10-17(25)9-15/h5-10H,11-12H2,1-4H3
InChIKeyRYWMYYXXVZJBCG-UHFFFAOYSA-N
XLogP7.32
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.40
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate (CID 86715968) is tert-butyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1SCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate?
The InChIKey is RYWMYYXXVZJBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F3NO3S/c1-13-7-14(5-6-19(13)33-12-20(30)31-21(2,3)4)18-11-22(32-29-18,23(26,27)28)15-8-16(24)10-17(25)9-15/h5-10H,11-12H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate?
tert-butyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate has a molecular weight of 520.40 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate is sourced from PubChem (CID 86715968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).