ethyl (E)-2-cyano-5-oxo-2-(2-phenylethyl)hex-3-enoate

C17H19NO3 — CID 101229950

IUPACethyl (E)-2-cyano-5-oxo-2-(2-phenylethyl)hex-3-enoate
SMILESCCOC(=O)C(C#N)(/C=C/C(C)=O)CCc1ccccc1
InChIInChI=1S/C17H19NO3/c1-3-21-16(20)17(13-18,11-9-14(2)19)12-10-15-7-5-4-6-8-15/h4-9,11H,3,10,12H2,1-2H3/b11-9+
InChIKeyJUJGRMCNXNWTIV-PKNBQFBNSA-N
MW285.34 g/mol
LogP2.84
Rot. Bonds7

About ethyl (E)-2-cyano-5-oxo-2-(2-phenylethyl)hex-3-enoate

ethyl (E)-2-cyano-5-oxo-2-(2-phenylethyl)hex-3-enoate (PubChem CID 101229950) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is ethyl (E)-2-cyano-5-oxo-2-(2-phenylethyl)hex-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-5-oxo-2-(2-phenylethyl)hex-3-enoate
PubChem CID101229950
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Nameethyl (E)-2-cyano-5-oxo-2-(2-phenylethyl)hex-3-enoate
SMILESCCOC(=O)C(C#N)(/C=C/C(C)=O)CCc1ccccc1
InChIInChI=1S/C17H19NO3/c1-3-21-16(20)17(13-18,11-9-14(2)19)12-10-15-7-5-4-6-8-15/h4-9,11H,3,10,12H2,1-2H3/b11-9+
InChIKeyJUJGRMCNXNWTIV-PKNBQFBNSA-N
XLogP2.84
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-2-cyano-5-oxo-2-(2-phenylethyl)hex-3-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-5-oxo-2-(2-phenylethyl)hex-3-enoate?
The IUPAC name of ethyl (E)-2-cyano-5-oxo-2-(2-phenylethyl)hex-3-enoate (CID 101229950) is ethyl (E)-2-cyano-5-oxo-2-(2-phenylethyl)hex-3-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-5-oxo-2-(2-phenylethyl)hex-3-enoate?
The canonical SMILES for ethyl (E)-2-cyano-5-oxo-2-(2-phenylethyl)hex-3-enoate is CCOC(=O)C(C#N)(/C=C/C(C)=O)CCc1ccccc1.
What is the InChIKey of ethyl (E)-2-cyano-5-oxo-2-(2-phenylethyl)hex-3-enoate?
The InChIKey is JUJGRMCNXNWTIV-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H19NO3/c1-3-21-16(20)17(13-18,11-9-14(2)19)12-10-15-7-5-4-6-8-15/h4-9,11H,3,10,12H2,1-2H3/b11-9+.
What are the key properties of ethyl (E)-2-cyano-5-oxo-2-(2-phenylethyl)hex-3-enoate?
ethyl (E)-2-cyano-5-oxo-2-(2-phenylethyl)hex-3-enoate has a molecular weight of 285.34 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-5-oxo-2-(2-phenylethyl)hex-3-enoate is sourced from PubChem (CID 101229950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).