Alectinib Impurity 11

CAT: 1596-AR-A05888-04Size: 100 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-A05888-04Size:100 Units

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2287185-55-9

Synonyms

Tert-butyl 2- (4-cyano-2-nitrophenyl) -4- (4-ethyl-3-iodophenyl) -4-methyl-3-oxopentanoate

Molecular Formula

C25H27IN2O5

Molecular Weight

562.40

API Name

Alectinib

Chemical Information

Tert-butyl 2-(4-cyano-2-nitrophenyl)-4-(4-ethyl-3-iodophenyl)-4-methyl-3-oxopentanoate

CAS Number	2287185-55-9
PubChem CID	135001422
IUPAC Name	tert-butyl 2-(4-cyano-2-nitrophenyl)-4-(4-ethyl-3-iodophenyl)-4-methyl-3-oxopentanoate
Molecular Formula	C25H27IN2O5
Molecular Weight	562.4
XLogP	6.2
Topological Polar Surface Area	113
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Heavy Atom Count	33
Formal Charge	0
Complexity	791

SMILES

CCC1=C(C=C(C=C1)C(C)(C)C(=O)C(C2=C(C=C(C=C2)C#N)[N+](=O)[O-])C(=O)OC(C)(C)C)I

InChI

InChI=1S/C25H27IN2O5/c1-7-16-9-10-17(13-19(16)26)25(5,6)22(29)21(23(30)33-24(2,3)4)18-11-8-15(14-27)12-20(18)28(31)32/h8-13,21H,7H2,1-6H3

InChIKey

JKWGDDNJAYONCU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2287185-55-9

CID: 135001422

Formula: C25H27IN2O5

MW: 562.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	562.4
XLogP3	6.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	562.09647
Monoisotopic Mass	562.09647
Topological Polar Surface Area	113 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	791
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes