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

C22H18Cl2F3NO4 — CID 58525734

IUPACtert-butyl 4-[5-(3,5-dichlorophenyl)-4-oxo-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2=O)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C22H18Cl2F3NO4/c1-11-7-12(5-6-16(11)19(30)31-20(2,3)4)17-18(29)21(32-28-17,22(25,26)27)13-8-14(23)10-15(24)9-13/h5-10H,1-4H3
InChIKeyJQHQXWUABFXWAJ-UHFFFAOYSA-N
MW488.29 g/mol
LogP6.02
Rot. Bonds3

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

tert-butyl 4-[5-(3,5-dichlorophenyl)-4-oxo-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate (PubChem CID 58525734) has the molecular formula C22H18Cl2F3NO4 and a molecular weight of 488.29 g/mol. Its IUPAC name is tert-butyl 4-[5-(3,5-dichlorophenyl)-4-oxo-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3,5-dichlorophenyl)-4-oxo-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate
PubChem CID58525734
Molecular FormulaC22H18Cl2F3NO4
Molecular Weight488.29 g/mol
Exact Mass487.06
IUPAC Nametert-butyl 4-[5-(3,5-dichlorophenyl)-4-oxo-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2=O)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C22H18Cl2F3NO4/c1-11-7-12(5-6-16(11)19(30)31-20(2,3)4)17-18(29)21(32-28-17,22(25,26)27)13-8-14(23)10-15(24)9-13/h5-10H,1-4H3
InChIKeyJQHQXWUABFXWAJ-UHFFFAOYSA-N
XLogP6.02
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.29
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[5-(3,5-dichlorophenyl)-4-oxo-5-(trifluoromethyl)-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3,5-dichlorophenyl)-4-oxo-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate?
The IUPAC name of tert-butyl 4-[5-(3,5-dichlorophenyl)-4-oxo-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate (CID 58525734) is tert-butyl 4-[5-(3,5-dichlorophenyl)-4-oxo-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[5-(3,5-dichlorophenyl)-4-oxo-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate?
The canonical SMILES for tert-butyl 4-[5-(3,5-dichlorophenyl)-4-oxo-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2=O)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[5-(3,5-dichlorophenyl)-4-oxo-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate?
The InChIKey is JQHQXWUABFXWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3NO4/c1-11-7-12(5-6-16(11)19(30)31-20(2,3)4)17-18(29)21(32-28-17,22(25,26)27)13-8-14(23)10-15(24)9-13/h5-10H,1-4H3.
What are the key properties of tert-butyl 4-[5-(3,5-dichlorophenyl)-4-oxo-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate?
tert-butyl 4-[5-(3,5-dichlorophenyl)-4-oxo-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate has a molecular weight of 488.29 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3,5-dichlorophenyl)-4-oxo-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate is sourced from PubChem (CID 58525734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).