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

C22H19Cl2F3N2O4 — CID 91502593

IUPACtert-butyl 4-[5-(3,5-dichlorophenyl)-4-nitroso-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2N=O)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C22H19Cl2F3N2O4/c1-11-7-12(5-6-16(11)19(30)32-20(2,3)4)17-18(28-31)21(33-29-17,22(25,26)27)13-8-14(23)10-15(24)9-13/h5-10,18H,1-4H3
InChIKeyTWOFVAJULCLWRR-UHFFFAOYSA-N
MW503.30 g/mol
LogP6.58
Rot. Bonds4

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

tert-butyl 4-[5-(3,5-dichlorophenyl)-4-nitroso-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate (PubChem CID 91502593) has the molecular formula C22H19Cl2F3N2O4 and a molecular weight of 503.30 g/mol. Its IUPAC name is tert-butyl 4-[5-(3,5-dichlorophenyl)-4-nitroso-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3,5-dichlorophenyl)-4-nitroso-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
PubChem CID91502593
Molecular FormulaC22H19Cl2F3N2O4
Molecular Weight503.30 g/mol
Exact Mass502.07
IUPAC Nametert-butyl 4-[5-(3,5-dichlorophenyl)-4-nitroso-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2N=O)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C22H19Cl2F3N2O4/c1-11-7-12(5-6-16(11)19(30)32-20(2,3)4)17-18(28-31)21(33-29-17,22(25,26)27)13-8-14(23)10-15(24)9-13/h5-10,18H,1-4H3
InChIKeyTWOFVAJULCLWRR-UHFFFAOYSA-N
XLogP6.58
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.30
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3,5-dichlorophenyl)-4-nitroso-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate?
The IUPAC name of tert-butyl 4-[5-(3,5-dichlorophenyl)-4-nitroso-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate (CID 91502593) is tert-butyl 4-[5-(3,5-dichlorophenyl)-4-nitroso-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[5-(3,5-dichlorophenyl)-4-nitroso-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate?
The canonical SMILES for tert-butyl 4-[5-(3,5-dichlorophenyl)-4-nitroso-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2N=O)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[5-(3,5-dichlorophenyl)-4-nitroso-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate?
The InChIKey is TWOFVAJULCLWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2O4/c1-11-7-12(5-6-16(11)19(30)32-20(2,3)4)17-18(28-31)21(33-29-17,22(25,26)27)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-nitroso-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate?
tert-butyl 4-[5-(3,5-dichlorophenyl)-4-nitroso-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate has a molecular weight of 503.30 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3,5-dichlorophenyl)-4-nitroso-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate is sourced from PubChem (CID 91502593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).