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

C18H12F3NO2 — CID 5291348

IUPAC(4E)-2-(2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCc1ccccc1C1=N/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C18H12F3NO2/c1-11-4-2-3-5-14(11)16-22-15(17(23)24-16)10-12-6-8-13(9-7-12)18(19,20)21/h2-10H,1H3/b15-10+
InChIKeyDUBOBXZVOSUROP-XNTDXEJSSA-N
MW331.29 g/mol
LogP4.36
Rot. Bonds2

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

(4E)-2-(2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 5291348) has the molecular formula C18H12F3NO2 and a molecular weight of 331.29 g/mol. Its IUPAC name is (4E)-2-(2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID5291348
Molecular FormulaC18H12F3NO2
Molecular Weight331.29 g/mol
Exact Mass331.08
IUPAC Name(4E)-2-(2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCc1ccccc1C1=N/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C18H12F3NO2/c1-11-4-2-3-5-14(11)16-22-15(17(23)24-16)10-12-6-8-13(9-7-12)18(19,20)21/h2-10H,1H3/b15-10+
InChIKeyDUBOBXZVOSUROP-XNTDXEJSSA-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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Related Compounds

4-(3-Fluoro-benzylidene)-2-p-tolyl-4H-oxazol-5-one
CID 1733419
2-(4-Fluoro-phenyl)-4-(3-phenyl-allylidene)-4H-oxazol-5-one
CID 1921332
2-phenyl-4-(1-phenylethylidene)-1,3-oxazol-5(4H)-one
CID 5384655
2-Oxazolin-5-one, 4-(p-fluorobenzylidene)-2-phenyl-
CID 1550109
2-Phenyl-4-(4-phenylbenzylidene)-2-oxazolin-5-one
CID 690059
4-Isopropylidene-2-phenyl-5(4H)-oxazole
CID 225481
5(4H)-Oxazolone, 4,4'-(1,4-phenylenedimethylidyne)bis(2-phenyl-
CID 117622
4-(2,6-Dimethylpyran-4-ylidene)-2-phenyl-1,3-oxazol-5-one
CID 766247
(4E)-2-(3,4-Dimethylphenyl)-4-(phenylmethylidene)-4,5-dihydro-1,3-oxazol-5-one
CID 6934986
4-(2,5-dimethylbenzylidene)-2-(2-fluorophenyl)-1,3-oxazol-5(4H)-one
CID 813209
4-[(5-Oxo-2-phenyl-4,5-dihydro-1,3-oxazol-4-ylidene)methyl]benzonitrile
CID 5716711
4-Benzal-2-phenyl-5-oxazolone
CID 136663

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one (CID 5291348) is (4E)-2-(2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one is Cc1ccccc1C1=N/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1.
What is the InChIKey of (4E)-2-(2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is DUBOBXZVOSUROP-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H12F3NO2/c1-11-4-2-3-5-14(11)16-22-15(17(23)24-16)10-12-6-8-13(9-7-12)18(19,20)21/h2-10H,1H3/b15-10+.
What are the key properties of (4E)-2-(2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
(4E)-2-(2-methylphenyl)-4-[[4-(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 (4E)-2-(2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 5291348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).