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CAS 105355-25-7
PharmaCompass
CAS 105355-25-7
Also known as: 105355-25-7, Methyl 2-bromo-3-(4-(2-(5-ethylpyridin-2-yl)ethoxy)phenyl)propanoate, Methyl 2-bromo-3-[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]propionate, C19h22brno3, Methyl 2-bromo-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}propanoate, Methyl 2-bromo-3-(4-(2-(5-ethyl-2-pyridyl)ethoxy)phenyl)propionate
Molecular Formula
C19H22BrNO3
Molecular Weight
392.293  g/mol
InChI Key
CJQRUDWOZDEKKO-UHFFFAOYSA-N

1 2D Structure

CAS 105355-25-7

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-ethylpyridin-2-yl)ethoxy)phenyl)propanoate

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

4. C19h22brno3

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

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

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

8. Schembl1201518

9. Jsp000505

10. Dtxsid20469438

11. Act04246

12. 1223aa

13. 1224aa

14. Anw-60367

15. Methyl2-bromo-3-[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]propionate

16. Sbb070996

17. Akos015900317

18. Ac-3451

19. Acn-051105

20. Ak101241

21. An-12962

22. Ax8232780

23. Db-027337

24. Kb-168851

25. Tc-149112

26. Bg01375991

27. Ft-0653888

28. 355m257

29. I14-0808

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

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

32. 2-bromo-3-[4-(2-(5-ethyl-2-pyridyl)ethoxy)phenyl]propanoic Acid Methyl Ester

33. 2-bromo-3-[4-(2-(5-ethyl-2-pyridyl)ethoxy)phenyl]propionic Acid Methyl Ester

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 392.293 g/mol
Molecular Formula C19H22BrNO3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass391.078 g/mol
Monoisotopic Mass391.078 g/mol
Topological Polar Surface Area48.4 A^2
Heavy Atom Count24
Formal Charge0
Complexity372
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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