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

C18H12F3NO3 — CID 6079376

IUPAC(4Z)-2-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCOc1cccc(C2=N/C(=C\c3ccccc3C(F)(F)F)C(=O)O2)c1
InChIInChI=1S/C18H12F3NO3/c1-24-13-7-4-6-12(9-13)16-22-15(17(23)25-16)10-11-5-2-3-8-14(11)18(19,20)21/h2-10H,1H3/b15-10-
InChIKeyIISIBFKGPBWXOT-GDNBJRDFSA-N
MW347.29 g/mol
LogP4.06
Rot. Bonds3

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

(4Z)-2-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 6079376) has the molecular formula C18H12F3NO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is (4Z)-2-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID6079376
Molecular FormulaC18H12F3NO3
Molecular Weight347.29 g/mol
Exact Mass347.08
IUPAC Name(4Z)-2-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCOc1cccc(C2=N/C(=C\c3ccccc3C(F)(F)F)C(=O)O2)c1
InChIInChI=1S/C18H12F3NO3/c1-24-13-7-4-6-12(9-13)16-22-15(17(23)25-16)10-11-5-2-3-8-14(11)18(19,20)21/h2-10H,1H3/b15-10-
InChIKeyIISIBFKGPBWXOT-GDNBJRDFSA-N
XLogP4.06
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 55346702
(4Z)-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6526771
(4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 2687436
(4E)-2-(3-methoxyphenyl)-4-[(2-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2180782
(4Z)-2-(3-methoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2687417
2-[2-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 9313319
4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 3966448
(4Z)-2-(3-methoxyphenyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937695
(4E)-2-(3-methoxyphenyl)-4-[(3-methoxy-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6488544
2-(3-methoxyphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 3257062
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 920256
2-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 3585244

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one (CID 6079376) is (4Z)-2-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one is COc1cccc(C2=N/C(=C\c3ccccc3C(F)(F)F)C(=O)O2)c1.
What is the InChIKey of (4Z)-2-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is IISIBFKGPBWXOT-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H12F3NO3/c1-24-13-7-4-6-12(9-13)16-22-15(17(23)25-16)10-11-5-2-3-8-14(11)18(19,20)21/h2-10H,1H3/b15-10-.
What are the key properties of (4Z)-2-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 347.29 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6079376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).