| CAS Number | 15854-05-4 |
| Catalog Number | AG019IXT(AGN-PC-0JVFIM) |
| Chemical Name | ethyl 2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate |
| IUPAC Name | ethyl 2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate |
| InChI | InChI=1S/C15H17NO4/c1-5-20-15(17)12(9-16)10(2)11-6-7-13(18-3)14(8-11)19-4/h6-8H,5H2,1-4H3 |
| InChI Key | VRVDGLSITMUIHU-UHFFFAOYSA-N |
| MDL Number | MFCD01580189 |
| Molecular Formula | C15H17NO4 |
| Molecular Weight | 275.2998 |
| SMILES | CCOC(C(C#N)=C(C1=CC(OC)=C(OC)C=C1)C)=O |
| Synonyms | ethyl 2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate,
15854-05-4,
AC1MV9BI,
Oprea1_579621,
CTK6F2706,
CTK8F9528,
AKOS034448645,
MCULE-2851885500,
Z55928854,
ZINC00122184,
CID3679668,
ethyl (2Z)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate,
ETHYL 2-CYANO-3-(3,4-DIMETHOXYPHENYL)-2-BUTENOATE,
|
| Complexity | 421 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 275.116g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 275.304g/mol |
| Monoisotopic Mass | 275.116g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 68.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number