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Home > Nitro Compounds > 1009817-63-3
1009817-63-3 | 4-Piperidinone, 3,5-bis[(4-nitrophenyl)methylene]-1-(1-oxo-2-propen-1-yl)-, (3E,5E)-
CAS No: 1009817-63-3 Catalog No: AG0003CL MDL No:MFCD26142662
Product Description
Catalog Number:
AG0003CL
Chemical Name:
4-Piperidinone, 3,5-bis[(4-nitrophenyl)methylene]-1-(1-oxo-2-propen-1-yl)-, (3E,5E)-
CAS Number:
1009817-63-3
Molecular Formula:
C22H17N3O6
Molecular Weight:
419.3869
MDL Number:
MFCD26142662
IUPAC Name:
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
InChI:
InChI=1S/C22H17N3O6/c1-2-21(26)23-13-17(11-15-3-7-19(8-4-15)24(28)29)22(27)18(14-23)12-16-5-9-20(10-6-16)25(30)31/h2-12H,1,13-14H2/b17-11+,18-12+
InChI Key:
GFARQYQBWJLZMW-JYFOCSDGSA-N
SMILES:
C=CC(=O)N1C/C(=C\c2ccc(cc2)[N+](=O)[O-])/C(=O)/C(=C/c2ccc(cc2)[N+](=O)[O-])/C1
NSC Number:
687852
Properties
Complexity:
750
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
419.112g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
419.393g/mol
Monoisotopic Mass:
419.112g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| Cytotoxic 3,5-bis(benzylidene)piperidin-4-ones and N-acyl analogs displaying selective toxicity for malignant cells. | European journal of medicinal chemistry 20080101 |
| A conformational and structure-activity relationship study of cytotoxic 3,5-bis(arylidene)-4-piperidones and related N-acryloyl analogues. | Journal of medicinal chemistry 20010215 |
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