1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5-bromo-2-chlorophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone

2.1.2 InChI

InChI=1S/C17H14BrClO3/c18-12-3-6-16(19)15(9-12)17(20)11-1-4-13(5-2-11)22-14-7-8-21-10-14/h1-6,9,14H,7-8,10H2/t14-/m0/s1

2.1.3 InChI Key

DGMVPGOZCCHBQI-AWEZNQCLSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Other Identifiers

2.2.1 UNII

U6VK5XR83J

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 915095-84-0

2. U6vk5xr83j

3. (s)-(5-bromo-2-chlorophenyl)(4-(tetrahydrofuran-3-yloxy)phenyl)methanone

4. Schembl2864061

5. (5-bromo-2-chlorophenyl)-(4-((3s)-oxolan-3-yl)oxyphenyl)methanone

6. Methanone, (5-bromo-2-chlorophenyl)(4-(((3s)-tetrahydro-3-furanyl)oxy)phenyl)-

7. Unii-u6vk5xr83j

8. Empagliflozin 5-bromo Keto Analog

9. Ac-29162

10. Ak144267

11. Db-092433

12. Cs-0166100

13. F75628

14. (5-bromo-2-chlorophenyl)(4-(((3s)-tetrahydro-3-furanyl)oxy)phenyl)methanone

15. (s)-(5-bromo-2-chlorophenyl)(4-((tetrahydrofuran-3-yl)oxy)phenyl)methanone? (empagliflozin Impurity

2.4 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₄BrClO₃
Molecular Weight	381.6 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	379.98148 g/mol
Monoisotopic Mass	379.98148 g/mol
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	384
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

CAS 915095-84-0