| CAS Number | 1625629-51-7 |
| Catalog Number | AG01ENGV(AGN-PC-3H45LA) |
| Chemical Name | MCAAD-3 |
| IUPAC Name | methyl (2Z,4E,6E)-2-cyano-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienoate |
| InChI | InChI=1S/C17H18N2O2/c1-19(2)16-11-9-14(10-12-16)7-5-4-6-8-15(13-18)17(20)21-3/h4-12H,1-3H3/b6-4+,7-5+,15-8- |
| InChI Key | VUICGFIMDGFKFH-FGHSSWIZSA-N |
| MDL Number | MFCD00078836 |
| Molecular Formula | C17H18N2O2 |
| Molecular Weight | 282.3370 |
| SMILES | C(#N)/C(/C(=O)OC)=CC=CC=CC1=CC=C(C=C1)N(C)C |
| Synonyms | |
| Complexity | 472 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 3 |
| Exact Mass | 282.137g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 282.343g/mol |
| Monoisotopic Mass | 282.137g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 53.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
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