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

C18H12F3NO2 — CID 5399584

IUPAC(4Z)-2-(3-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCc1cccc(C2=N/C(=C\c3cccc(C(F)(F)F)c3)C(=O)O2)c1
InChIInChI=1S/C18H12F3NO2/c1-11-4-2-6-13(8-11)16-22-15(17(23)24-16)10-12-5-3-7-14(9-12)18(19,20)21/h2-10H,1H3/b15-10-
InChIKeyYAUDWZOHGBBSFE-GDNBJRDFSA-N
MW331.29 g/mol
LogP4.36
Rot. Bonds2

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

(4Z)-2-(3-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 5399584) has the molecular formula C18H12F3NO2 and a molecular weight of 331.29 g/mol. Its IUPAC name is (4Z)-2-(3-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID5399584
Molecular FormulaC18H12F3NO2
Molecular Weight331.29 g/mol
Exact Mass331.08
IUPAC Name(4Z)-2-(3-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCc1cccc(C2=N/C(=C\c3cccc(C(F)(F)F)c3)C(=O)O2)c1
InChIInChI=1S/C18H12F3NO2/c1-11-4-2-6-13(8-11)16-22-15(17(23)24-16)10-12-5-3-7-14(9-12)18(19,20)21/h2-10H,1H3/b15-10-
InChIKeyYAUDWZOHGBBSFE-GDNBJRDFSA-N
XLogP4.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 54.36
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one (CID 5399584) is (4Z)-2-(3-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one is Cc1cccc(C2=N/C(=C\c3cccc(C(F)(F)F)c3)C(=O)O2)c1.
What is the InChIKey of (4Z)-2-(3-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is YAUDWZOHGBBSFE-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H12F3NO2/c1-11-4-2-6-13(8-11)16-22-15(17(23)24-16)10-12-5-3-7-14(9-12)18(19,20)21/h2-10H,1H3/b15-10-.
What are the key properties of (4Z)-2-(3-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 331.29 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 5399584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).