3-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile

C20H16FN3O2 — CID 2442564

IUPAC3-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile
SMILESCN(CCC#N)c1ccc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1
InChIInChI=1S/C20H16FN3O2/c1-24(12-2-11-22)17-9-3-14(4-10-17)13-18-20(25)26-19(23-18)15-5-7-16(21)8-6-15/h3-10,13H,2,12H2,1H3/b18-13-
InChIKeyYLLHHSBRUWTHQY-AQTBWJFISA-N
MW349.37 g/mol
LogP3.52
Rot. Bonds5

About 3-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile

3-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile (PubChem CID 2442564) has the molecular formula C20H16FN3O2 and a molecular weight of 349.37 g/mol. Its IUPAC name is 3-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile
PubChem CID2442564
Molecular FormulaC20H16FN3O2
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC Name3-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile
SMILESCN(CCC#N)c1ccc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1
InChIInChI=1S/C20H16FN3O2/c1-24(12-2-11-22)17-9-3-14(4-10-17)13-18-20(25)26-19(23-18)15-5-7-16(21)8-6-15/h3-10,13H,2,12H2,1H3/b18-13-
InChIKeyYLLHHSBRUWTHQY-AQTBWJFISA-N
XLogP3.52
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile
CID 7923124
3-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile
CID 9312640
4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3468518
(4Z)-2-(4-fluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 806078
(4Z)-4-[(4-fluorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
CID 164940410
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 3484612
(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
CID 6058673
[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate
CID 2184509
methyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2876580
(4Z)-4-[[4-(dipropylamino)phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6138690
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 806042
2-[4-(4-ethylcyclohexyl)phenyl]-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 3645908

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile?
The IUPAC name of 3-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile (CID 2442564) is 3-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile.
What is the SMILES notation for 3-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile?
The canonical SMILES for 3-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile is CN(CCC#N)c1ccc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1.
What is the InChIKey of 3-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile?
The InChIKey is YLLHHSBRUWTHQY-AQTBWJFISA-N. The full InChI is InChI=1S/C20H16FN3O2/c1-24(12-2-11-22)17-9-3-14(4-10-17)13-18-20(25)26-19(23-18)15-5-7-16(21)8-6-15/h3-10,13H,2,12H2,1H3/b18-13-.
What are the key properties of 3-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile?
3-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile has a molecular weight of 349.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile is sourced from PubChem (CID 2442564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).