Idoxifene

Synopsis, Chemistry

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Also known as: 116057-75-1, (e)-1-(2-(4-(1-(4-iodophenyl)-2-phenylbut-1-en-1-yl)phenoxy)ethyl)pyrrolidine, Sb-223030, Cb 7432, Cb-7432, 1-[2-[4-[(e)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidine

Molecular Formula

C₂₈H₃₀INO

Molecular Weight

523.4 g/mol

InChI Key

JJKOTMDDZAJTGQ-DQSJHHFOSA-N

FDA UNII

456UXE9867

1 2D Structure

Idoxifene

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidine

2.1.2 InChI

InChI=1S/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3/b28-27-

2.1.3 InChI Key

JJKOTMDDZAJTGQ-DQSJHHFOSA-N

2.1.4 Canonical SMILES

CCC(=C(C1=CC=C(C=C1)OCCN2CCCC2)C3=CC=C(C=C3)I)C4=CC=CC=C4

2.1.5 Isomeric SMILES

CC/C(=C(/C1=CC=C(C=C1)OCCN2CCCC2)\C3=CC=C(C=C3)I)/C4=CC=CC=C4

2.2 Other Identifiers

2.2.1 UNII

456UXE9867

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-(4-iodophenyl)-1-(4-(2-pyrrolidinoethoxy)phenyl)-2-phenyl-1-butene

2. 4-iodopyrrolidinotamoxifen

3. Pyr-i-tam

4. Pyrrolidino-4-iodotamoxifen

2.3.2 Depositor-Supplied Synonyms

1. 116057-75-1

2. (e)-1-(2-(4-(1-(4-iodophenyl)-2-phenylbut-1-en-1-yl)phenoxy)ethyl)pyrrolidine

3. Sb-223030

4. Cb 7432

5. Cb-7432

6. 1-[2-[4-[(e)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidine

7. 456uxe9867

8. Iodoxifene

9. Pyrrolidine, 1-(2-(4-(1-(4-iodophenyl)-2-phenyl-1-butenyl)phenoxy)ethyl-, (e)-

10. Pyrrolidino-4-iodotamoxifen

11. Idoxifene [usan:inn:ban]

12. Cis-idoxifene

13. Sb 223030

14. Unii-456uxe9867

15. Idoxifene [inn]

16. Idoxifene [mi]

17. Idoxifene (usan/inn)

18. Idoxifene [usan]

19. Idoxifene [mart.]

20. (e)-1-(2-(4-(1-(4-iodophenyl)-2-phenyl-1-butenyl)phenoxy)ethyl)pyrrolidine

21. Chembl6318

22. Schembl19216

23. Bidd:er0017

24. Dtxsid5043926

25. Chebi:188870

26. Zinc1533058

27. Bdbm50219403

28. Hy-u00178

29. 1-(2-(p-((e)-beta-ethyl-alpha-(p-iodophenyl)styryl)phenoxy)ethyl)pyrrolidine

30. Akos016013971

31. Cs-7245

32. Pyrrolidine, 1-(2-(4-(1-(4-iodophenyl)-2-phenyl-1-butenyl)phenoxy)ethyl)-, (e)-

33. D04496

34. A854422

35. Q5989541

36. 1-(4-iodophenyl)-1-[4-(2-pyrrolizinoethoxy)phenyl]-2-phenyl-1-butene

37. Trans-1-(4-iodophenyl)-1-(4-(2'-pyrrolidinoethoxy)phenyl)-2-phenylbutene

38. (e)-1-(2-(4-(1-(4-iodophenyl)-2-phenylbut-1-enyl)phenoxy)ethyl)pyrrolidine

39. 1-(2-(p-((e)-.beta.-ethyl-.alpha.-(p-iodophenyl)styryl)phenoxy)ethyl)pyrrolidine

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₀INO
Molecular Weight	523.4 g/mol
XLogP3	8.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Exact Mass	523.13721 g/mol
Monoisotopic Mass	523.13721 g/mol
Topological Polar Surface Area	12.5 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	547
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