tert-butyl 2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate

C22H19Cl3F3NO3 — CID 86727016

IUPACtert-butyl 2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate
SMILESCc1cc(C2=NO[C@@](c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C22H19Cl3F3NO3/c1-11-7-12(5-6-14(11)19(30)31-20(2,3)4)17-10-21(32-29-17,22(26,27)28)13-8-15(23)18(25)16(24)9-13/h5-9H,10H2,1-4H3/t21-/m0/s1
InChIKeyCIPOVXBQTBKMAW-NRFANRHFSA-N
MW508.75 g/mol
LogP7.49
Rot. Bonds3

About tert-butyl 2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate

tert-butyl 2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate (PubChem CID 86727016) has the molecular formula C22H19Cl3F3NO3 and a molecular weight of 508.75 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate
PubChem CID86727016
Molecular FormulaC22H19Cl3F3NO3
Molecular Weight508.75 g/mol
Exact Mass507.04
IUPAC Nametert-butyl 2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate
SMILESCc1cc(C2=NO[C@@](c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C22H19Cl3F3NO3/c1-11-7-12(5-6-14(11)19(30)31-20(2,3)4)17-10-21(32-29-17,22(26,27)28)13-8-15(23)18(25)16(24)9-13/h5-9H,10H2,1-4H3/t21-/m0/s1
InChIKeyCIPOVXBQTBKMAW-NRFANRHFSA-N
XLogP7.49
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl 2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate 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 2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate?
The IUPAC name of tert-butyl 2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate (CID 86727016) is tert-butyl 2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for tert-butyl 2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for tert-butyl 2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate is Cc1cc(C2=NO[C@@](c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate?
The InChIKey is CIPOVXBQTBKMAW-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19Cl3F3NO3/c1-11-7-12(5-6-14(11)19(30)31-20(2,3)4)17-10-21(32-29-17,22(26,27)28)13-8-15(23)18(25)16(24)9-13/h5-9H,10H2,1-4H3/t21-/m0/s1.
What are the key properties of tert-butyl 2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate?
tert-butyl 2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate has a molecular weight of 508.75 g/mol, XLogP of 7.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 86727016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).