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Molecule
(2E)-2-Cyano-3-(3,4-Dihydroxyphenyl)-N-(Phenylmethyl)-2-Propenamide
CAS: 133550-30-8 · C17H14N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 133550-30-8
- Molecular Formula
- C17H14N2O3
- Molecular Mass
- 294.31 g/mol
Identifiers
CAS Registry Number
133550-30-8
SMILES
N#C/C(=Cc1ccc(O)c(O)c1)C(O)=NCc1ccccc1
InChI Key
TUCIOBMMDDOEMM-RIYZIHGNSA-N
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+
Names and Synonyms
- (2E)-2-Cyano-3-(3,4-Dihydroxyphenyl)-N-(Phenylmethyl)-2-Propenamide Synonym
- 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-, (2E)- Synonym
- 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-, (E)- Synonym
- (2E)-2-Cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-2-propenamide Synonym
- AG 490 Synonym
- Tyrphostin AG 490 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.31 g/mol | CAS Common Chemistry |
| 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 |
| 3.1615 | RDKit | |
| Molar Refractivity | 83.57140000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0588 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 294.100442308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 294.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H14N2O3.
