Back to Search
(2E)-2-Cyano-3-(3,4-Dihydroxyphenyl)-N-(Phenylmethyl)-2-Propenamide
CAS: 133550-30-8 | C17H14N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
133550-30-8
Molecular Formula:
C17H14N2O3
Molecular Mass:
294.31 g/mol
Names and Synonyms:
(2E)-2-Cyano-3-(3,4-Dihydroxyphenyl)-N-(Phenylmethyl)-2-Propenamide
2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-, (2E)-
2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-, (E)-
(2E)-2-Cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-2-propenamide
AG 490
Tyrphostin AG 490
Identifiers:
SMILES:
N#C/C(=Cc1ccc(O)c(O)c1)C(O)=NCc1ccccc1
InChI:
InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.31 g/mol | CAS Common Chemistry |
| 294.100442308 g/mol | RDKit | |
| Canonical SMILES | N#CC(=CC1=CC=C(O)C(O)=C1)C(=O)NCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=TUCIOBMMDDOEMM-RIYZIHGNSA-N | CAS Common Chemistry |
| Name | (2E)-2-Cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-2-propenamide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 96.84 Ų | RDKit |
| LogP | 3.161480000000002 | RDKit |
| Molar Refractivity | 83.57140000000003 | RDKit |
