| CAS Number | 1431280-51-1 |
| Catalog Number | AG009CNV(AGN-PC-0WG361) |
| Chemical Name | VLX1570 |
| IUPAC Name | (3E,5E)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one |
| InChI | InChI=1S/C23H17F2N3O6/c1-2-22(29)26-8-7-16(9-14-3-5-18(24)20(11-14)27(31)32)23(30)17(13-26)10-15-4-6-19(25)21(12-15)28(33)34/h2-6,9-12H,1,7-8,13H2/b16-9+,17-10+ |
| InChI Key | SCKXBVLYWLLALY-CZCYGEDCSA-N |
| MDL Number | MFCD28502165 |
| Molecular Formula | C23H17F2N3O6 |
| Molecular Weight | 469.3944 |
| SMILES | O=C1/C(CN(C(C=C)=O)CC/C1=C/C2=CC=C(F)C([N+]([O-])=O)=C2)=CC3=CC=C(F)C([N+]([O-])=O)=C3 |
| UNII | K6067N5M6N |
| Synonyms | VLX1570,
VLX1570,
UNII-K6067N5M6N,
K6067N5M6N,
1431280-51-1,
VLX-1570,
SCHEMBL17873944,
EX-A2408,
s8288,
ZINC207260782,
CS-5402,
HY-12471,
(3E,5E)-3,5-Bis((4-fluoro-3-nitrophenyl)methylidene)-1-(prop-2-enoyl)azepan-4-one,
1956378-23-6,
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| Complexity | 909 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Exact Mass | 469.109g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 469.401g/mol |
| Monoisotopic Mass | 469.109g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 129A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number