CAS 149968-11-6

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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

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 Formula	C₂₈H₂₂ClNO₃
Molecular Weight	455.9 g/mol
XLogP3	6.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	56.3
Heavy Atom Count	33
Formal Charge	0
Complexity	695
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1