CAS 156755-25-8

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropan-1-ol

2.1.2 InChI

InChI=1S/C22H21BrO2/c23-19-11-12-22(25-16-17-7-3-1-4-8-17)21(15-19)20(13-14-24)18-9-5-2-6-10-18/h1-12,15,20,24H,13-14,16H2

2.1.3 InChI Key

KJMCZWJBHWBPNB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)COC2=C(C=C(C=C2)Br)C(CCO)C3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 156755-25-8

2. 3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropan-1-ol

3. 5-bromo-gamma-phenyl-2-(phenylmethoxy)benzenepropanol

4. 3-[2-(benzyloxy)-5-bromophenyl]-3-phenylpropan-1-ol

5. Schembl724619

6. Dtxsid10627944

7. Cs-b0082

8. Akos015901543

9. Cs-14109

10. Da-18290

11. Ft-0703927

12. 755b258

13. A883542

14. (+/-)-3-(2-benzyloxy-5-bromophenyl)-3-phenyl Propanol

15. (+/-)-3-(2-benzyloxy-5-bromophenyl)-3-phenylpropanol

16. 5-bromo-gamma-phenyl-2-(phenylmethoxy)-benzenepropanol

17. (+/-)-3-(2-benzyloxy-5-bromophenyl)-3-phenylpropan-1-ol

18. 3-(2-benzyloxy-5-bromophenyl)-3-phenylpropan-1-ol

19. Benzenepropanol, 5-bromo-g-phenyl-2-(phenylmethoxy)-, ()-

20. Benzenepropanol, 5-bromo-gamma-phenyl-2-(phenylmethoxy)-

21. (+/-)-3-(2-benzyloxy-5-bromophenyl)-3-phenyl Propan-1-ol

22. Benzenepropanol,5-bromo-g-phenyl-2-(phenylmethoxy)-,( Inverted Exclamation Marka)-

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₁BrO₂
Molecular Weight	397.3 g/mol
XLogP3	5.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	396.07249 g/mol
Monoisotopic Mass	396.07249 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	363
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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