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Chemistry

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Also known as: 182167-02-8, Em-652, Sch 57068, Sch-57068, 815lj9x0d1, Sch57068

Molecular Formula

C₂₉H₃₁NO₄

Molecular Weight

457.6 g/mol

InChI Key

DUYNJNWVGIWJRI-LJAQVGFWSA-N

FDA UNII

815LJ9X0D1

Acolbifene is under investigation in clinical trial NCT01452373 (Dehydroepiandrosterone (DHEA) + Acolbifene Against Vasomotor Symptoms (Hot Flushes) in Postmenopausal Women).

1 2D Structure

Acolbifene

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-7-ol

2.1.2 InChI

InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3/t29-/m0/s1

2.1.3 InChI Key

DUYNJNWVGIWJRI-LJAQVGFWSA-N

2.1.4 Canonical SMILES

CC1=C(C(OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)O

2.1.5 Isomeric SMILES

CC1=C([C@@H](OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)O

2.2 Other Identifiers

2.2.1 UNII

815LJ9X0D1

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Bis(4-piperidinophenol)diimidonaphthalene-1,4,5,8-tetracarboxylic Acid Dibenzosulfoethylate

2. Bis(p-piperidinophenol)diimidonaphthalene-1,4,5,8-tetracarboxylic Acid Dibenzosulfoethylate

3. Em 652

4. Em-652

5. Iem 652

6. Ritebronii

7. Ritebronium

8. Ritetronium

9. Ritetronium Dibenzenesulfonate

10. Ritetroniy

11. Sch 57068

12. Sch57068

2.3.2 Depositor-Supplied Synonyms

1. 182167-02-8

2. Em-652

3. Sch 57068

4. Sch-57068

5. 815lj9x0d1

6. Sch57068

7. 182167-02-8 (free Base)

8. (s)-3-(4-hydroxyphenyl)-4-methyl-2-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-2h-chromen-7-ol

9. Acolbifene [inn:ban]

10. Unii-815lj9x0d1

11. Em 652

12. Acolbifene [inn]

13. Chembl68055

14. Schembl406183

15. Dtxsid501318411

16. Bdbm50471255

17. Hy-16023a

18. (2s)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2h-chromen-7-ol

19. Cs-0007143

20. Q15633957

21. (+)-(2s)-3-(4-hydroxyphenyl)-4-methyl-2-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-2h-1-benzopyran-7-ol

22. (2s)-3-(4-hydroxyphenyl)-4-methyl-2-(4-(2-(1-piperidinyl)ethoxy)phenyl)-2h-1-benzopyran-7-ol

23. (s)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-(1-piperidinyl)ethoxy]-phenyl]-2h-1-benzopyran-7-ol

24. 2h-1-benzopyran-7-ol, 3-(4-hydroxyphenyl)-4-methyl-2-(4-(2-(1-piperidinyl)ethoxy)phenyl)-, (2s)-

25. 2h-1-benzopyran-7-ol, 3-(4-hydroxyphenyl)-4-methyl-2-(4-(2-(1-piperidinyl)ethoxy)phenyl)-, (s)-

26. 2s)-3-(4-hydroxyphenyl)-4-methyl-2-(4-(2-piperidin-1-yl-ethoxy)phenyl)-2h-chromen-7-ol

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₁NO₄
Molecular Weight	457.6 g/mol
XLogP3	5.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	457.22530847 g/mol
Monoisotopic Mass	457.22530847 g/mol
Topological Polar Surface Area	62.2 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	674
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1