(4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one

C21H18F3NO2 — CID 2302510

IUPAC(4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCC(C)(C)c1ccc(C2=N/C(=C\c3cccc(C(F)(F)F)c3)C(=O)O2)cc1
InChIInChI=1S/C21H18F3NO2/c1-20(2,3)15-9-7-14(8-10-15)18-25-17(19(26)27-18)12-13-5-4-6-16(11-13)21(22,23)24/h4-12H,1-3H3/b17-12-
InChIKeyRWROKZLDLLVASI-ATVHPVEESA-N
MW373.37 g/mol
LogP5.35
Rot. Bonds2

About (4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 2302510) has the molecular formula C21H18F3NO2 and a molecular weight of 373.37 g/mol. Its IUPAC name is (4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID2302510
Molecular FormulaC21H18F3NO2
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name(4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCC(C)(C)c1ccc(C2=N/C(=C\c3cccc(C(F)(F)F)c3)C(=O)O2)cc1
InChIInChI=1S/C21H18F3NO2/c1-20(2,3)15-9-7-14(8-10-15)18-25-17(19(26)27-18)12-13-5-4-6-16(11-13)21(22,23)24/h4-12H,1-3H3/b17-12-
InChIKeyRWROKZLDLLVASI-ATVHPVEESA-N
XLogP5.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.37
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 121002509
2-methyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 85256405
(4Z)-2-(4-tert-butylphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 5286052
(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665289
4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 3103920
4-[(4-bromophenyl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one
CID 3102617
4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 615922
(4Z)-4-[(4-fluorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
CID 164940410
(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
CID 6058673
(4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 18524134
[2-acetyloxy-4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1098800
(4Z)-2-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 19674817

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one (CID 2302510) is (4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one is CC(C)(C)c1ccc(C2=N/C(=C\c3cccc(C(F)(F)F)c3)C(=O)O2)cc1.
What is the InChIKey of (4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is RWROKZLDLLVASI-ATVHPVEESA-N. The full InChI is InChI=1S/C21H18F3NO2/c1-20(2,3)15-9-7-14(8-10-15)18-25-17(19(26)27-18)12-13-5-4-6-16(11-13)21(22,23)24/h4-12H,1-3H3/b17-12-.
What are the key properties of (4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
(4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 373.37 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2302510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).