tert-butyl 3-[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]propanoate

C24H21Cl2F6NO4 — CID 58319555

IUPACtert-butyl 3-[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F
InChIInChI=1S/C24H21Cl2F6NO4/c1-21(2,3)36-19(34)7-5-13-4-6-17(11-18(13)23(27,28)29)33-12-22(24(30,31)32,37-20(33)35)14-8-15(25)10-16(26)9-14/h4,6,8-11H,5,7,12H2,1-3H3
InChIKeyONTDJRLYSGMAQJ-UHFFFAOYSA-N
MW572.33 g/mol
LogP7.70
Rot. Bonds5

About tert-butyl 3-[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]propanoate

tert-butyl 3-[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]propanoate (PubChem CID 58319555) has the molecular formula C24H21Cl2F6NO4 and a molecular weight of 572.33 g/mol. Its IUPAC name is tert-butyl 3-[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]propanoate
PubChem CID58319555
Molecular FormulaC24H21Cl2F6NO4
Molecular Weight572.33 g/mol
Exact Mass571.08
IUPAC Nametert-butyl 3-[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F
InChIInChI=1S/C24H21Cl2F6NO4/c1-21(2,3)36-19(34)7-5-13-4-6-17(11-18(13)23(27,28)29)33-12-22(24(30,31)32,37-20(33)35)14-8-15(25)10-16(26)9-14/h4,6,8-11H,5,7,12H2,1-3H3
InChIKeyONTDJRLYSGMAQJ-UHFFFAOYSA-N
XLogP7.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.33
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of tert-butyl 3-[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]propanoate (CID 58319555) is tert-butyl 3-[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]propanoate is CC(C)(C)OC(=O)CCc1ccc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F.
What is the InChIKey of tert-butyl 3-[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is ONTDJRLYSGMAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F6NO4/c1-21(2,3)36-19(34)7-5-13-4-6-17(11-18(13)23(27,28)29)33-12-22(24(30,31)32,37-20(33)35)14-8-15(25)10-16(26)9-14/h4,6,8-11H,5,7,12H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]propanoate?
tert-butyl 3-[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 572.33 g/mol, XLogP of 7.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 58319555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).