1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-bromo-3-[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]propanoate

2.1.2 InChI

InChI=1S/C19H22BrNO3/c1-3-14-4-7-16(21-13-14)10-11-24-17-8-5-15(6-9-17)12-18(20)19(22)23-2/h4-9,13,18H,3,10-12H2,1-2H3

2.1.3 InChI Key

CJQRUDWOZDEKKO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC(C(=O)OC)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 105355-25-7

2. Methyl 2-bromo-3-[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]propionate

3. Methyl 2-bromo-3-[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]propanoate

4. 2-bromo-3-[4-(2-(5-ethyl-2-pyridyl)ethoxy)phenyl]propionic Acid Methyl Ester

5. Methyl 2-bromo-3-(4-(2-(5-ethyl-2-pyridyl)ethoxy)phenyl)propionate

6. Methyl 2-bromo-3-{4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl}propionate

7. Methyl 2-bromo-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}propanoate

8. Schembl1201518

9. Dtxsid20469438

10. Act04246

11. Bcp11197

12. Akos015900317

13. Ac-3451

14. Db-027337

15. Ft-0653888

16. 355m257

17. Methyl-2-bromo-3-[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]-propionate

18. Methyl2-bromo-3-(4-(2-(5-ethylpyridin-2-yl)ethoxy)phenyl)propanoate

19. 2-bromo-3-[4-(2-(5-ethyl-2-pyridyl)ethoxy)phenyl]propanoic Acid Methyl Ester

20. Benzenepropanoic Acid, A-bromo-4-[2-(5-ethyl-2-pyridinyl)ethoxy]-,methyl Ester

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₂BrNO₃
Molecular Weight	392.3 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Exact Mass	391.07831 g/mol
Monoisotopic Mass	391.07831 g/mol
Topological Polar Surface Area	48.4 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	372
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 105355-25-7