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

C21H19N3O3 — CID 9312640

IUPAC3-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile
SMILESCOc1ccc(C2=N/C(=C\c3ccc(N(C)CCC#N)cc3)C(=O)O2)cc1
InChIInChI=1S/C21H19N3O3/c1-24(13-3-12-22)17-8-4-15(5-9-17)14-19-21(25)27-20(23-19)16-6-10-18(26-2)11-7-16/h4-11,14H,3,13H2,1-2H3/b19-14-
InChIKeyROHMJRHHVTUGHW-RGEXLXHISA-N
MW361.40 g/mol
LogP3.39
Rot. Bonds6

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

3-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile (PubChem CID 9312640) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile
PubChem CID9312640
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name3-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile
SMILESCOc1ccc(C2=N/C(=C\c3ccc(N(C)CCC#N)cc3)C(=O)O2)cc1
InChIInChI=1S/C21H19N3O3/c1-24(13-3-12-22)17-8-4-15(5-9-17)14-19-21(25)27-20(23-19)16-6-10-18(26-2)11-7-16/h4-11,14H,3,13H2,1-2H3/b19-14-
InChIKeyROHMJRHHVTUGHW-RGEXLXHISA-N
XLogP3.39
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile
CID 7923124
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668220
4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 4816005
(4Z)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 6214719
2-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3328418
4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3468518
(4Z)-2-(4-methoxyphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 9312649
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 9313256
(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6174974
N-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]acetamide
CID 8892407
(4Z)-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2258676

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile?
The IUPAC name of 3-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile (CID 9312640) is 3-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile.
What is the SMILES notation for 3-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile?
The canonical SMILES for 3-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile is COc1ccc(C2=N/C(=C\c3ccc(N(C)CCC#N)cc3)C(=O)O2)cc1.
What is the InChIKey of 3-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile?
The InChIKey is ROHMJRHHVTUGHW-RGEXLXHISA-N. The full InChI is InChI=1S/C21H19N3O3/c1-24(13-3-12-22)17-8-4-15(5-9-17)14-19-21(25)27-20(23-19)16-6-10-18(26-2)11-7-16/h4-11,14H,3,13H2,1-2H3/b19-14-.
What are the key properties of 3-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile?
3-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile has a molecular weight of 361.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile is sourced from PubChem (CID 9312640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).