| CAS Number | 944153-47-3 |
| Catalog Number | AG01EOQN(AGN-PC-3H46HN) |
| Chemical Name | SMER18 |
| IUPAC Name | (Z)-1-(4-chlorophenyl)-3-(3-hydroxyanilino)but-2-en-1-one |
| InChI | InChI=1S/C16H14ClNO2/c1-11(18-14-3-2-4-15(19)10-14)9-16(20)12-5-7-13(17)8-6-12/h2-10,18-19H,1H3/b11-9- |
| InChI Key | SNEQASFEVWLKOJ-LUAWRHEFSA-N |
| MDL Number | MFCD01571750 |
| Molecular Formula | C16H14ClNO2 |
| Molecular Weight | 287.7409 |
| SMILES | ClC1=CC=C(C=C1)C(\C=C(\C)/NC1=CC(=CC=C1)O)=O |
| Synonyms | SMER18,
944153-47-3,
(Z)-1-(4-Chlorophenyl)-3-(3-hydroxyphenylamino)but-2-en-1-one,
AC1LGWAQ,
Cambridge id 5939808,
CHEMBL1240890,
ZINC15019561,
AKOS030527028,
CS-4932,
HY-18672,
BIM-0038025.P001,
PK04_181106,
SR-01000223933,
SR-01000223933-1,
(Z)-1-(4-chlorophenyl)-3-(3-hydroxyanilino)but-2-en-1-one,
CID877863,
ZINC00447162,
|
| Complexity | 362 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 287.071g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 287.743g/mol |
| Monoisotopic Mass | 287.071g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 49.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number