methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate

C20H18N2O3 — CID 2892674

IUPACmethyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(C#N)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C20H18N2O3/c1-25-20(24)17-9-7-16(8-10-17)13-18(14-21)19(23)22-12-11-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,22,23)
InChIKeyZVOQGEVUDAKJGF-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.74
Rot. Bonds6

About methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate

methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate (PubChem CID 2892674) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate
PubChem CID2892674
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Namemethyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(C#N)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C20H18N2O3/c1-25-20(24)17-9-7-16(8-10-17)13-18(14-21)19(23)22-12-11-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,22,23)
InChIKeyZVOQGEVUDAKJGF-UHFFFAOYSA-N
XLogP2.74
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]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

(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246844
(Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183866
(Z)-2-cyano-3-(3,4-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183864
(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183894
(Z)-3-(4-bromophenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126240561
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
CID 19211149
methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-2,6-dimethylphenoxy]acetate
CID 60603792
methyl 4-[(E)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]benzoate
CID 2438064
(E)-2-cyano-3-(3-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 773363
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183889

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate (CID 2892674) is methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate is COC(=O)c1ccc(C=C(C#N)C(=O)NCCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate?
The InChIKey is ZVOQGEVUDAKJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-25-20(24)17-9-7-16(8-10-17)13-18(14-21)19(23)22-12-11-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,22,23).
What are the key properties of methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate?
methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate has a molecular weight of 334.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate is sourced from PubChem (CID 2892674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).