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

C24H25N3O2 — CID 7923124

IUPAC3-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile
SMILESCN(CCC#N)c1ccc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc1
InChIInChI=1S/C24H25N3O2/c1-24(2,3)19-10-8-18(9-11-19)22-26-21(23(28)29-22)16-17-6-12-20(13-7-17)27(4)15-5-14-25/h6-13,16H,5,15H2,1-4H3/b21-16-
InChIKeyMSSHISNPDNQWOZ-PGMHBOJBSA-N
MW387.48 g/mol
LogP4.68
Rot. Bonds5

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

3-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile (PubChem CID 7923124) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile
PubChem CID7923124
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name3-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile
SMILESCN(CCC#N)c1ccc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc1
InChIInChI=1S/C24H25N3O2/c1-24(2,3)19-10-8-18(9-11-19)22-26-21(23(28)29-22)16-17-6-12-20(13-7-17)27(4)15-5-14-25/h6-13,16H,5,15H2,1-4H3/b21-16-
InChIKeyMSSHISNPDNQWOZ-PGMHBOJBSA-N
XLogP4.68
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.68
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-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile
CID 2442564
3-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile
CID 9312640
(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665289
4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 615922
4-[(4-bromophenyl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one
CID 3102617
(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
CID 6058673
4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3468518
4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2395365
4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2395362
(4Z)-2-(4-tert-butylphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 5286052
(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one
CID 6087765
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 3484612

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile?
The IUPAC name of 3-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile (CID 7923124) is 3-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile.
What is the SMILES notation for 3-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile?
The canonical SMILES for 3-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile is CN(CCC#N)c1ccc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc1.
What is the InChIKey of 3-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile?
The InChIKey is MSSHISNPDNQWOZ-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-24(2,3)19-10-8-18(9-11-19)22-26-21(23(28)29-22)16-17-6-12-20(13-7-17)27(4)15-5-14-25/h6-13,16H,5,15H2,1-4H3/b21-16-.
What are the key properties of 3-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile?
3-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile has a molecular weight of 387.48 g/mol, XLogP of 4.68, 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-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile is sourced from PubChem (CID 7923124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).