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Compound 2

CAT: 0804-HY-U00358Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-U00358Size:1 Each
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Description
Compound 2 is an active compound used for the research of metabolic bone diseases.
CAS Number
872313-42-3
UNSPSC
12352005
Target
Drug Derivative
Type
Reference compound
Related Pathways
Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease; Cancer
Assay Protocol
https://www.medchemexpress.com/Benzeneacetic_acid,_4-chloro-2-[[4-_2-methoxyethoxy_phenoxy]methyl]-_alpha_-_methoxymethylene_-,_methyl_ester,___alpha_E_-.html
Solubility
10 mM in DMSO
Smiles
COC(/C(C1=C(C=C(Cl)C=C1)COC2=CC=C(OCCOC)C=C2)=C/OC)=O
Molecular Formula
C21H23ClO6
Molecular Weight
406.86
References & Citations
[1]Pharmaceutical composition for preventing and treating metabolic bone diseases containing alpha-arylmethoxyacrylate derivatives. WO 2005123054 A1
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(E)-methyl-2-(2-((4-(2-methoxyethoxy)phenoxy)methyl)-4-chlorophenyl)-3-methoxyacrylate
CAS Number872313-42-3
PubChem CID11611173
IUPAC Namemethyl (E)-2-[4-chloro-2-[[4-(2-methoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
Molecular FormulaC21H23ClO6
Molecular Weight406.9
XLogP3.9
Topological Polar Surface Area63.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count28
Formal Charge0
Complexity489
SMILES
COCCOC1=CC=C(C=C1)OCC2=C(C=CC(=C2)Cl)/C(=C\OC)/C(=O)OC
InChI
InChI=1S/C21H23ClO6/c1-24-10-11-27-17-5-7-18(8-6-17)28-13-15-12-16(22)4-9-19(15)20(14-25-2)21(23)26-3/h4-9,12,14H,10-11,13H2,1-3H3/b20-14+
InChIKey
VQCJAJASUCFYAI-XSFVSMFZSA-N
Chemical Structure
2D Structure
2D structure of (E)-methyl-2-(2-((4-(2-methoxyethoxy)phenoxy)methyl)-4-chlorophenyl)-3-methoxyacrylate
CAS: 872313-42-3
CID: 11611173
Formula: C21H23ClO6
MW: 406.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.9
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass406.1183161
Monoisotopic Mass406.1183161
Topological Polar Surface Area63.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity489
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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