Empagliflozin Impurity E

CAT: 1299-RM-E131605-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-E131605-02Size:25 mg

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CAS Number

2194590-02-6

Synonyms

(R) -3- (4- (2-chloro-5-iodobenzyl) phenoxy) tetrahydrofuran

Molecular Formula

C17H16ClIO2

Molecular Weight

414.67

Target Alternative Name

Empagliflozin

Product Name Synonym

(R) -3- (4- (2-chloro-5-iodobenzyl) phenoxy) tetrahydrofuran

Chemical Information

(r)-3-(4-(2-Chloro-5-iodobenzyl)phenoxy)tetrahydrofuran

CAS Number	2194590-02-6
PubChem CID	15941042
IUPAC Name	(3R)-3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]oxolane
Molecular Formula	C17H16ClIO2
Molecular Weight	414.7
XLogP	5.1
Topological Polar Surface Area	18.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	21
Formal Charge	0
Complexity	320

SMILES

C1COC[C@@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)I)Cl

InChI

InChI=1S/C17H16ClIO2/c18-17-6-3-14(19)10-13(17)9-12-1-4-15(5-2-12)21-16-7-8-20-11-16/h1-6,10,16H,7-9,11H2/t16-/m1/s1

InChIKey

YLUHNGIWRCCQMQ-MRXNPFEDSA-N

Chemical Structure

2D Structure

CAS: 2194590-02-6

CID: 15941042

Formula: C17H16ClIO2

MW: 414.7

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	414.7
XLogP3	5.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	413.98836
Monoisotopic Mass	413.98836
Topological Polar Surface Area	18.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	320
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes