CAS 380844-49-5

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Also known as: 380844-49-5, 7-(3-chloropropoxy)-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile, Mfcd09833975, 7-(3-chloropropoxy)-4-(2,4-dichloro-5-methoxyphenyl-amino)-6-methoxyquinoline-3-carbonitrile, 7-(3-chloropropoxy)-4-(2,4-dichloro-5-methoxyphenylamino)-6-methoxyquinoline-3-carbonitrile, 7-(3-chloro-propoxy)-4-(2,4-dichloro-5-methoxy-phenylamino)-6-methoxy-quinoline-3-carbonitrile

Molecular Formula

C₂₁H₁₈Cl₃N₃O₃

Molecular Weight

466.7 g/mol

InChI Key

GASHKCRNJZBFBE-UHFFFAOYSA-N

1 2D Structure

CAS 380844-49-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-(3-chloropropoxy)-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile

2.1.2 InChI

InChI=1S/C21H18Cl3N3O3/c1-28-18-9-17(14(23)7-15(18)24)27-21-12(10-25)11-26-16-8-20(30-5-3-4-22)19(29-2)6-13(16)21/h6-9,11H,3-5H2,1-2H3,(H,26,27)

2.1.3 InChI Key

GASHKCRNJZBFBE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C2C(=C1)C(=C(C=N2)C#N)NC3=CC(=C(C=C3Cl)Cl)OC)OCCCCl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 380844-49-5

2. 7-(3-chloropropoxy)-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile

3. Mfcd09833975

4. 7-(3-chloropropoxy)-4-(2,4-dichloro-5-methoxyphenyl-amino)-6-methoxyquinoline-3-carbonitrile

5. 7-(3-chloropropoxy)-4-(2,4-dichloro-5-methoxyphenylamino)-6-methoxyquinoline-3-carbonitrile

6. 7-(3-chloro-propoxy)-4-(2,4-dichloro-5-methoxy-phenylamino)-6-methoxy-quinoline-3-carbonitrile

7. 7-(3-chloropropoxy)-4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxyquinoline-3-carbonitrile

8. 7-(3-chloropropoxy)-4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-3-quinolinecarbonitrile

9. 7-(3-chloro-propoxy)-4-(2,4-dichlor

10. 7-[3-chloropropoxy]-4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-3-quinolinecarbonitrile

11. Schembl2886333

12. Dtxsid50453249

13. Amy22109

14. Zinc22012788

15. Akos024262328

16. Ds-9126

17. Ac-25045

18. Da-35889

19. Sy103477

20. Cs-0187241

21. Ft-0716580

22. C74946

23. A851929

24. 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-chloropropoxy)quinoline-3-carbonitrile

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₁₈Cl₃N₃O₃
Molecular Weight	466.7 g/mol
XLogP3	6.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	465.041375 g/mol
Monoisotopic Mass	465.041375 g/mol
Topological Polar Surface Area	76.4 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	592
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1