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VLX1570 100mg

CAT: 0628-A16853-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A16853-100Size:100 mg
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CAS Number
1431280-51-1

Chemical Information

1-Acryloyl-3,5-bis(4-fluoro-3-nitrobenzylidene)azepan-4-one
CAS Number1431280-51-1
PubChem CID118989091
IUPAC Name(3Z,5Z)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one
Molecular FormulaC23H17F2N3O6
Molecular Weight469.4
XLogP4
Topological Polar Surface Area129
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count34
Formal Charge0
Complexity909
SMILES
C=CC(=O)N1CC/C(=C/C2=CC(=C(C=C2)F)[N+](=O)[O-])/C(=O)/C(=C\C3=CC(=C(C=C3)F)[N+](=O)[O-])/C1
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-
InChIKey
SCKXBVLYWLLALY-CQRYCMKKSA-N
Chemical Structure
2D Structure
2D structure of 1-Acryloyl-3,5-bis(4-fluoro-3-nitrobenzylidene)azepan-4-one
CAS: 1431280-51-1
CID: 118989091
Formula: C23H17F2N3O6
MW: 469.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight469.4
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass469.10854159
Monoisotopic Mass469.10854159
Topological Polar Surface Area129 Ų
Heavy Atom Count34
Formal Charge0
Complexity909
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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