Empagliflozin Impurity 334

CAT: 1299-RM-E132934-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-E132934-01Size:10 mg

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CAS Number

2767574-73-0

Synonyms

(S) -3- (4- (5-butyl-2-chlorobenzyl) phenoxy) tetrahydrofuran

Molecular Formula

C21H25ClO2

Molecular Weight

344.88

Target Alternative Name

Empagliflozin

Product Name Synonym

(S) -3- (4- (5-butyl-2-chlorobenzyl) phenoxy) tetrahydrofuran

Chemical Information

Empagliflozin Impurity 334

CAS Number	2767574-73-0
PubChem CID	176474383
IUPAC Name	(3S)-3-[4-[(5-butyl-2-chlorophenyl)methyl]phenoxy]oxolane
Molecular Formula	C21H25ClO2
Molecular Weight	344.9
XLogP	6.4
Topological Polar Surface Area	18.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Heavy Atom Count	24
Formal Charge	0
Complexity	354

SMILES

CCCCC1=CC(=C(C=C1)Cl)CC2=CC=C(C=C2)O[C@H]3CCOC3

InChI

InChI=1S/C21H25ClO2/c1-2-3-4-16-7-10-21(22)18(13-16)14-17-5-8-19(9-6-17)24-20-11-12-23-15-20/h5-10,13,20H,2-4,11-12,14-15H2,1H3/t20-/m0/s1

InChIKey

IXLWZXQTYBBRIB-FQEVSTJZSA-N

Chemical Structure

2D Structure

CAS: 2767574-73-0

CID: 176474383

Formula: C21H25ClO2

MW: 344.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	344.9
XLogP3	6.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	344.1543077
Monoisotopic Mass	344.1543077
Topological Polar Surface Area	18.5 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	354
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