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

C22H19Cl2F4NO3 — CID 58338613

IUPACtert-butyl 4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2F)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C22H19Cl2F4NO3/c1-11-7-12(5-6-16(11)19(30)31-20(2,3)4)17-18(25)21(32-29-17,22(26,27)28)13-8-14(23)10-15(24)9-13/h5-10,18H,1-4H3
InChIKeyYKOPPOXMTHNKAM-UHFFFAOYSA-N
MW492.30 g/mol
LogP6.79
Rot. Bonds3

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

tert-butyl 4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate (PubChem CID 58338613) has the molecular formula C22H19Cl2F4NO3 and a molecular weight of 492.30 g/mol. Its IUPAC name is tert-butyl 4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
PubChem CID58338613
Molecular FormulaC22H19Cl2F4NO3
Molecular Weight492.30 g/mol
Exact Mass491.07
IUPAC Nametert-butyl 4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2F)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C22H19Cl2F4NO3/c1-11-7-12(5-6-16(11)19(30)31-20(2,3)4)17-18(25)21(32-29-17,22(26,27)28)13-8-14(23)10-15(24)9-13/h5-10,18H,1-4H3
InChIKeyYKOPPOXMTHNKAM-UHFFFAOYSA-N
XLogP6.79
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.30
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate?
The IUPAC name of tert-butyl 4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate (CID 58338613) is tert-butyl 4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate?
The canonical SMILES for tert-butyl 4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2F)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate?
The InChIKey is YKOPPOXMTHNKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F4NO3/c1-11-7-12(5-6-16(11)19(30)31-20(2,3)4)17-18(25)21(32-29-17,22(26,27)28)13-8-14(23)10-15(24)9-13/h5-10,18H,1-4H3.
What are the key properties of tert-butyl 4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate?
tert-butyl 4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate has a molecular weight of 492.30 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate is sourced from PubChem (CID 58338613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).