CAS 156755-24-7

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Also known as: 156755-24-7, Benzenepropanoic acid, 5-bromo-.beta.-phenyl-2-(phenylmethoxy)-, methyl ester, Methyl 3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanoate, Schembl1355279, Dtxsid501194621, Cs-b0083

Molecular Formula

C₂₃H₂₁BrO₃

Molecular Weight

425.3 g/mol

InChI Key

SXFFQILYKHDSIZ-UHFFFAOYSA-N

1 2D Structure

CAS 156755-24-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanoate

2.1.2 InChI

InChI=1S/C23H21BrO3/c1-26-23(25)15-20(18-10-6-3-7-11-18)21-14-19(24)12-13-22(21)27-16-17-8-4-2-5-9-17/h2-14,20H,15-16H2,1H3

2.1.3 InChI Key

SXFFQILYKHDSIZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)CC(C1=CC=CC=C1)C2=C(C=CC(=C2)Br)OCC3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 156755-24-7

2. Benzenepropanoic Acid, 5-bromo-.beta.-phenyl-2-(phenylmethoxy)-, Methyl Ester

3. Methyl 3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanoate

4. Schembl1355279

5. Dtxsid501194621

6. Cs-b0083

7. Akos037650025

8. Cs-14110

9. Methyl 3-(2-benzyloxy-5-bromophenyl)-3-phenylpropanoate

10. Methyl3-(2-(benzyloxy)-5-bromophenyl)-3-phenylpropanoate

11. Methyl 5-bromo-beta-phenyl-2-(phenylmethoxy)benzenepropanoate

12. Methyl(+/-)-3-(2-benzyloxy-5-bromophenyl)-3-phenylpropionate

13. Methyl (+/-)-3-(2-benzyloxy-5-bromophenyl)-3-phenylpropionate

14. (+/-)-3-(2-benzyloxy-5-bromophenyl)-3-phenyl-propionic Acid Methyl Ester

15. (+/-)-3-(2-benzyloxy-5-bromophenyl)-3-phenylpropionic Acid Methyl Ester

16. Benzenepropanoic Acid, 5-bromo-b-phenyl-2-(phenylmethoxy)-, Methyl Ester, ()-

17. Benzenepropanoic Acid, 5-bromo-b-phenyl-2-(phenylmethoxy)-, Methyl Ester, ( Inverted Exclamation Marka)-

18. Benzenepropanoic Acid,5-bromo-b-phenyl-2-(phenylmethoxy)-,methyl Ester,( Inverted Exclamation Marka)-

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₁BrO₃
Molecular Weight	425.3 g/mol
XLogP3	5.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	8
Exact Mass	424.06741 g/mol
Monoisotopic Mass	424.06741 g/mol
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	443
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