| CAS Number | 1260247-17-3 |
| Catalog Number | AG01DH38 |
| Chemical Name | 4-[(1E)-3-[2-(2,4-dinitrophenyl)ethoxy]-3-oxoprop-1-en-1-yl]phenyl 4-(4,4,4-trifluorobutoxy)benzoate |
| IUPAC Name | [4-[(E)-3-[2-(2,4-dinitrophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate |
| InChI | InChI=1S/C28H23F3N2O9/c29-28(30,31)15-1-16-40-23-11-6-21(7-12-23)27(35)42-24-9-2-19(3-10-24)4-13-26(34)41-17-14-20-5-8-22(32(36)37)18-25(20)33(38)39/h2-13,18H,1,14-17H2/b13-4+ |
| InChI Key | KMKZKOBDHZJELU-YIXHJXPBSA-N |
| MDL Number | MFCD31803941 |
| Molecular Formula | C28H23F3N2O9 |
| Molecular Weight | 588.4854 |
| SMILES | [O-][N+](=O)c1ccc(CCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)c(c1)[N+]([O-])=O |
| Synonyms | 4-(3-(2,4-dinitrophenethoxy)-3-oxoprop-1-en-1-yl)phenyl 4-(4,4,4-trifluorobutoxy)benzoate,
SCHEMBL20489104,
AS-74531,
1260247-17-3,
4-[(1E)-3-[2-(2,4-dinitrophenyl)ethoxy]-3-oxoprop-1-en-1-yl]phenyl 4-(4,4,4-trifluorobutoxy)benzoate,
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| Complexity | 934 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 588.135565g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 588.5g/mol |
| Monoisotopic Mass | 588.135565g/mol |
| Rotatable Bond Count | 13 |
| Topological Polar Surface Area | 154Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 7 |
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Certificate of Analysis
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