| CAS Number | 795290-96-9 |
| Catalog Number | AG00G3T5 |
| Chemical Name | Ethyl (E)-2-(2-chloroacetyl)-3-((4-ethoxyphenyl)amino)but-2-enoate |
| IUPAC Name | ethyl 4-chloro-2-[N-(4-ethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxybut-2-enoate |
| InChI | InChI=1S/C16H20ClNO4/c1-4-21-13-8-6-12(7-9-13)18-11(3)15(14(19)10-17)16(20)22-5-2/h6-9,19H,4-5,10H2,1-3H3 |
| InChI Key | VRDSLMFQBDDCGC-UHFFFAOYSA-N |
| MDL Number | MFCD06368762 |
| Molecular Formula | C16H20ClNO4 |
| Molecular Weight | 325.7873 |
| SMILES | C/C(NC1=CC=C(OCC)C=C1)=C(C(CCl)=O)C(OCC)=O |
| Synonyms | 795290-96-9,
ethyl (2E)-2-(chloroacetyl)-3-[(4-ethoxyphenyl)amino]but-2-enoate,
ethyl 2-(2-chloroacetyl)-3-[(4-ethoxyphenyl)amino]but-2-enoate,
CTK6G1978,
ZINC100459264,
|
| Complexity | 426 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 325.108g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 325.789g/mol |
| Monoisotopic Mass | 325.108g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 68.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number