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CAS 105355-25-7
Also known as: 105355-25-7, Methyl 2-bromo-3-[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]propionate, Methyl 2-bromo-3-[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]propanoate, 2-bromo-3-[4-(2-(5-ethyl-2-pyridyl)ethoxy)phenyl]propionic acid methyl ester, Methyl 2-bromo-3-(4-(2-(5-ethyl-2-pyridyl)ethoxy)phenyl)propionate, Methyl 2-bromo-3-{4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl}propionate
Molecular Formula
C19H22BrNO3
Molecular Weight
392.3  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-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 Weight 392.3 g/mol
Molecular Formula C19H22BrNO3
XLogP34.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass391.07831 g/mol
Monoisotopic Mass391.07831 g/mol
Topological Polar Surface Area48.4 Ų
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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