[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C19H19N3O5 — CID 6051702

IUPAC[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESC/C(N)=C(\C#N)C(=O)COC(=O)c1ccc(OCc2c(C)noc2C)cc1
InChIInChI=1S/C19H19N3O5/c1-11(21)16(8-20)18(23)10-26-19(24)14-4-6-15(7-5-14)25-9-17-12(2)22-27-13(17)3/h4-7H,9-10,21H2,1-3H3/b16-11-
InChIKeyUDDHMJXSMJAPGY-WJDWOHSUSA-N
MW369.38 g/mol
LogP2.35
Rot. Bonds7

About [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 6051702) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID6051702
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESC/C(N)=C(\C#N)C(=O)COC(=O)c1ccc(OCc2c(C)noc2C)cc1
InChIInChI=1S/C19H19N3O5/c1-11(21)16(8-20)18(23)10-26-19(24)14-4-6-15(7-5-14)25-9-17-12(2)22-27-13(17)3/h4-7H,9-10,21H2,1-3H3/b16-11-
InChIKeyUDDHMJXSMJAPGY-WJDWOHSUSA-N
XLogP2.35
TPSA128.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(dimethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7625862
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 4797668
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2409547
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2635286
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7299107
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7299105
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2399711
[2-(2-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7240216
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2653361
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7240217
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 42980957
cyanomethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2637058

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 6051702) is [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is C/C(N)=C(\C#N)C(=O)COC(=O)c1ccc(OCc2c(C)noc2C)cc1.
What is the InChIKey of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is UDDHMJXSMJAPGY-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-11(21)16(8-20)18(23)10-26-19(24)14-4-6-15(7-5-14)25-9-17-12(2)22-27-13(17)3/h4-7H,9-10,21H2,1-3H3/b16-11-.
What are the key properties of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 369.38 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 6051702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).