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Fingolimod impurity 3 (Standard)

CAT: 0804-HY-108399RSize: 1 EachDry Ice: NoHazardous: No
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Description
Diethyl 2- (acetamido) -2- (2- (4-octylphenyl) ethyl) propanedioate (Standard) is the analytical standard of Diethyl 2- (acetamido) -2- (2- (4-octylphenyl) ethyl) propanedioate. This product is intended for research and analytical applications.
CAS Number
162358-08-9
UNSPSC
12352005
Target
Reference Standards
Related Pathways
Others
Smiles
O=C(OCC)C(CCC1=CC=C(CCCCCCCC)C=C1)(NC(C)=O)C(OCC)=O
Molecular Formula
C25H39NO5
Molecular Weight
433.58
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

1,3-Diethyl 2-(acetylamino)-2-(2-(4-octylphenyl)ethyl)propanedioate

See also: Diethyl acetamido[2-(4-octylphenyl)ethyl]malonate (annotation moved to).

CAS Number162358-08-9
PubChem CID9845753
IUPAC Namediethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]propanedioate
Molecular FormulaC25H39NO5
Molecular Weight433.6
XLogP6.5
Topological Polar Surface Area81.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count17
Heavy Atom Count31
Formal Charge0
Complexity522
SMILES
CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)OCC)(C(=O)OCC)NC(=O)C
InChI
InChI=1S/C25H39NO5/c1-5-8-9-10-11-12-13-21-14-16-22(17-15-21)18-19-25(26-20(4)27,23(28)30-6-2)24(29)31-7-3/h14-17H,5-13,18-19H2,1-4H3,(H,26,27)
InChIKey
RYOKCHIAMHPMLV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Diethyl 2-(acetylamino)-2-(2-(4-octylphenyl)ethyl)propanedioate
CAS: 162358-08-9
CID: 9845753
Formula: C25H39NO5
MW: 433.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight433.6
XLogP36.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count17
Exact Mass433.28282334
Monoisotopic Mass433.28282334
Topological Polar Surface Area81.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity522
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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