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Also known as: 149968-11-6, (e)-methyl 2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-oxopropyl)benzoate, 2-[3-[3-[(1e)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoic acid methyl ester, Methyl [e]-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoate, Methyl (e)-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoate, Methyl 2-(3-{(e)-3-[2-(7-chloro-2-quinolyl)vinyl]phenyl}-3-oxopropyl)benzoate
Molecular Formula
C28H22ClNO3
Molecular Weight
455.9  g/mol
InChI Key
INXATVZSQVIIHJ-NTEUORMPSA-N

CAS 149968-11-6
1 2D Structure

CAS 149968-11-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate
2.1.2 InChI
InChI=1S/C28H22ClNO3/c1-33-28(32)25-8-3-2-6-20(25)12-16-27(31)22-7-4-5-19(17-22)9-14-24-15-11-21-10-13-23(29)18-26(21)30-24/h2-11,13-15,17-18H,12,16H2,1H3/b14-9+
2.1.3 InChI Key
INXATVZSQVIIHJ-NTEUORMPSA-N
2.1.4 Canonical SMILES
COC(=O)C1=CC=CC=C1CCC(=O)C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3
2.1.5 Isomeric SMILES
COC(=O)C1=CC=CC=C1CCC(=O)C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 149968-11-6

2. (e)-methyl 2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-oxopropyl)benzoate

3. 2-[3-[3-[(1e)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoic Acid Methyl Ester

4. Methyl [e]-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoate

5. Methyl (e)-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoate

6. Methyl 2-(3-{(e)-3-[2-(7-chloro-2-quinolyl)vinyl]phenyl}-3-oxopropyl)benzoate

7. Methyl 2-{3-[3-(2-(7-chloroquinoline-2yl)ethenyl)phenyl]-3-oxopropyl}benzoate

8. Methyl 2-[3-[3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate

9. Methyl 2-(3-[3-(2-(7-chloroquinoline-2yl)ethenyl)phenyl]-3-oxopropyl)benzoate

10. (e)-2-(3-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-oxopropyl)benzoic Acid Methyl Ester

11. (e)-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoic Acid Methyl Ester

12. Schembl201960

13. Montelukast Related Impurity 2

14. Methyl 2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoate

15. Bcp12676

16. Ac-262

17. Zinc21983008

18. Akos015895803

19. Ac-26335

20. As-82501

21. Cs-0006588

22. E79229

23. 569m695

24. J-008648

25. J-521720

26. (e)-methyl2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-oxopropyl)benzoate

27. 2-(3-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-oxopropyl)-benzoic Acid Methyl Ester

28. 2-[3-[3-[2-(7-chloroquinoline-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoic Acid Methyl Ester

29. 2-[3-oxo-3-[3-[(e)-2-(7-chloro-2-quinolyl)ethenyl]phenyl]propyl]benzoic Acid Methyl Ester

30. Methyl [e]-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3- Oxopropyl]benzoate

31. Methyl 2-(3-{3-[(e)-2-(7-chloro-2-quinolinyl)vinyl]phenyl}-3-oxopropyl)benzoate

32. Methyl 2-{3-[3-(2-(7-chloroquinoline-2-yl)ethenyl)phenyl]-3-oxopropyl}benzoate

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 455.9 g/mol
Molecular Formula C28H22ClNO3
XLogP36.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area56.3
Heavy Atom Count33
Formal Charge0
Complexity695
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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