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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

CAS 105355-25-7
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

BUILDING BLOCK

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