4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-phenyl-2H-1,2-oxazol-5-one

C17H9F6N3O2 — CID 2726247

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-phenyl-2H-1,2-oxazol-5-one
SMILESO=c1o[nH]c(-c2ccccc2)c1/N=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9F6N3O2/c18-16(19,20)10-6-11(17(21,22)23)8-12(7-10)24-25-14-13(26-28-15(14)27)9-4-2-1-3-5-9/h1-8,26H/b25-24+
InChIKeyQGKGXXQCMMLPES-OCOZRVBESA-N
MW401.27 g/mol
LogP6.09
Rot. Bonds3

About 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-phenyl-2H-1,2-oxazol-5-one

4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-phenyl-2H-1,2-oxazol-5-one (PubChem CID 2726247) has the molecular formula C17H9F6N3O2 and a molecular weight of 401.27 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-phenyl-2H-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-phenyl-2H-1,2-oxazol-5-one
PubChem CID2726247
Molecular FormulaC17H9F6N3O2
Molecular Weight401.27 g/mol
Exact Mass401.06
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-phenyl-2H-1,2-oxazol-5-one
SMILESO=c1o[nH]c(-c2ccccc2)c1/N=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9F6N3O2/c18-16(19,20)10-6-11(17(21,22)23)8-12(7-10)24-25-14-13(26-28-15(14)27)9-4-2-1-3-5-9/h1-8,26H/b25-24+
InChIKeyQGKGXXQCMMLPES-OCOZRVBESA-N
XLogP6.09
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.27
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)diazenyl]-3-phenyl-2H-1,2-oxazol-5-one
CID 165341158
4-ethenyl-3-phenyl-2H-1,2-oxazol-5-one
CID 123578795
6-(trifluoromethyl)-1H-2,1-benzoxazol-3-one
CID 105454970
4-benzyl-3-phenyl-2H-1,2-oxazol-5-one
CID 13199480
3-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylideneamino]benzoate
CID 135830778
4-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 3359212
CID 171057077
CID 171057077
1-fluoro-2-phenyl-4-(trifluoromethyl)benzene
CID 46314964
2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-phenylpropan-2-yl)-3,1-benzoxazin-4-one
CID 58870486
bis(3,5-diphenylphenyl)diazene
CID 122370501
3-[3,5-bis(trifluoromethyl)phenoxy]-2-(4-phenylphenyl)-1H-indole
CID 151105691
2-methoxy-1,3-diphenyl-5-(trifluoromethyl)benzene
CID 146622594

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-phenyl-2H-1,2-oxazol-5-one?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-phenyl-2H-1,2-oxazol-5-one (CID 2726247) is 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-phenyl-2H-1,2-oxazol-5-one.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-phenyl-2H-1,2-oxazol-5-one?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-phenyl-2H-1,2-oxazol-5-one is O=c1o[nH]c(-c2ccccc2)c1/N=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-phenyl-2H-1,2-oxazol-5-one?
The InChIKey is QGKGXXQCMMLPES-OCOZRVBESA-N. The full InChI is InChI=1S/C17H9F6N3O2/c18-16(19,20)10-6-11(17(21,22)23)8-12(7-10)24-25-14-13(26-28-15(14)27)9-4-2-1-3-5-9/h1-8,26H/b25-24+.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-phenyl-2H-1,2-oxazol-5-one?
4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-phenyl-2H-1,2-oxazol-5-one has a molecular weight of 401.27 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-phenyl-2H-1,2-oxazol-5-one is sourced from PubChem (CID 2726247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).