Alectinib Impurity 9

CAT: 1596-AR-A05884-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-A05884-01Size:10 Units

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

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CAS Number

1256585-29-1

Molecular Formula

C25H26INO3

Molecular Weight

515.39

API Name

Alectinib

Chemical Information

tert-Butyl 6-cyano-2-(2-(4-ethyl-3-iodophenyl)propan-2-yl)benzofuran-3-carboxylate

CAS Number	1256585-29-1
PubChem CID	66835004
IUPAC Name	tert-butyl 6-cyano-2-[2-(4-ethyl-3-iodophenyl)propan-2-yl]-1-benzofuran-3-carboxylate
Molecular Formula	C25H26INO3
Molecular Weight	515.4
XLogP	7.2
Topological Polar Surface Area	63.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	30
Formal Charge	0
Complexity	676

SMILES

CCC1=C(C=C(C=C1)C(C)(C)C2=C(C3=C(O2)C=C(C=C3)C#N)C(=O)OC(C)(C)C)I

InChI

InChI=1S/C25H26INO3/c1-7-16-9-10-17(13-19(16)26)25(5,6)22-21(23(28)30-24(2,3)4)18-11-8-15(14-27)12-20(18)29-22/h8-13H,7H2,1-6H3

InChIKey

KWJYHUSUOQAACZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1256585-29-1

CID: 66835004

Formula: C25H26INO3

MW: 515.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	515.4
XLogP3	7.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	515.09574
Monoisotopic Mass	515.09574
Topological Polar Surface Area	63.2 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	676
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes