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Anticancer agent 56

CAT: 0013-GTR19186854-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19186854-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Anticancer agent 56
CAS Number
2241915-59-1
Field of Research
Cell Biology, Immunology & Inflammation, Metabolism Research, Protein Biochemistry, Signal Transduction
Smiles
CC=1N (N=NC1C (/C=C/C2=CC (OC) =C (OC) C=C2) =O) C3=CC=C (Cl) C=C3
Molecular Formula
C20H18ClN3O3
Molecular Weight
383.83
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Anticancer agent 56
CAS Number2241915-59-1
PubChem CID155810867
IUPAC Name(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
Molecular FormulaC20H18ClN3O3
Molecular Weight383.8
XLogP4.4
Topological Polar Surface Area66.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity525
SMILES
CC1=C(N=NN1C2=CC=C(C=C2)Cl)C(=O)/C=C/C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C20H18ClN3O3/c1-13-20(22-23-24(13)16-8-6-15(21)7-9-16)17(25)10-4-14-5-11-18(26-2)19(12-14)27-3/h4-12H,1-3H3/b10-4+
InChIKey
YOJHPSLHBFFDDL-ONNFQVAWSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 56
CAS: 2241915-59-1
CID: 155810867
Formula: C20H18ClN3O3
MW: 383.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight383.8
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass383.1036691
Monoisotopic Mass383.1036691
Topological Polar Surface Area66.2 Ų
Heavy Atom Count27
Formal Charge0
Complexity525
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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