1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane

2.1.2 InChI

InChI=1S/C17H16BrClO2/c18-14-3-6-17(19)13(10-14)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

2.1.3 InChI Key

HUNLNKBDQXGMAP-MRXNPFEDSA-N

2.1.4 Canonical SMILES

C1COCC1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)Br)Cl

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 915095-90-8

2. (3r)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]tetrahydrofuran

3. (3r)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane

4. Schembl2870718

5. As-78487

6. Cs-0166101

7. (r)-3-(4-(5-bromo-2-chlorobenzyl)phenoxy)tetrahydrofuran? (empagliflozin Impurity

2.3 Create Date

2007-02-21

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₆BrClO₂
Molecular Weight	367.7 g/mol
XLogP3	5.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	18.5
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

R)-3-(4-(5-bromo-2-chlorobenzyl)phenoxy)tetrahydrofuran