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Also known as: 100331-89-3, 1-(8-(benzyloxy)-2-hydroxyquinolin-5-yl)-2-bromoethanone, 8-(benzyloxy)-5-(2-bromoacetyl)quinolin-2(1h)-one, 8-benzyloxy-5-(2-bromo-acetyl)-1h-quinolin-2-one, 5-(2-bromoacetyl)-8-phenylmethoxy-1h-quinolin-2-one, 8-benzyloxy-5-(2-bromoacetyl)-2(1h)-quinolinone
Molecular Formula
C18H14BrNO3
Molecular Weight
372.2  g/mol
InChI Key
RVHSDLUBNZBRMH-UHFFFAOYSA-N

CAS 100331-89-3
1 2D Structure

CAS 100331-89-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-(2-bromoacetyl)-8-phenylmethoxy-1H-quinolin-2-one
2.1.2 InChI
InChI=1S/C18H14BrNO3/c19-10-15(21)13-6-8-16(18-14(13)7-9-17(22)20-18)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,22)
2.1.3 InChI Key
RVHSDLUBNZBRMH-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC=C(C=C1)COC2=C3C(=C(C=C2)C(=O)CBr)C=CC(=O)N3
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 100331-89-3

2. 1-(8-(benzyloxy)-2-hydroxyquinolin-5-yl)-2-bromoethanone

3. 8-(benzyloxy)-5-(2-bromoacetyl)quinolin-2(1h)-one

4. 8-benzyloxy-5-(2-bromo-acetyl)-1h-quinolin-2-one

5. 5-(2-bromoacetyl)-8-phenylmethoxy-1h-quinolin-2-one

6. 8-benzyloxy-5-(2-bromoacetyl)-2(1h)-quinolinone

7. 2(1h)-quinolinone, 5-(bromoacetyl)-8-(phenylmethoxy)-

8. 8-benzyloxy-5-bromoacetylcarbostyril

9. 1-[8-(benzyloxy)-2-hydroxyquinolin-5-yl]-2-bromoethanone

10. 5-bromoacetyl-8-benzyloxycarbostyril

11. Schembl99439

12. 8-(benzyloxy)-5-(bromoacetyl)quinolin-2(1h)-one

13. Dtxsid50470330

14. Act04908

15. Bcp22356

16. Mfcd09025318

17. Zinc15442646

18. Akos015920361

19. Akos025214116

20. Sb73046

21. Ac-24608

22. Db-004389

23. Cs-0100873

24. Ft-0630054

25. 8-benzyloxy-5-(2-bromoacetyl)quinolin-2(1h)-one

26. 8-benzyloxy 5-(2-bromoacetyl)-1h-quinolin-2-one

27. 8-benzyloxy-5-(2-bromoacetyl)quinoline-2(1h)-one

28. J-000105

29. J-519371

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 372.2 g/mol
Molecular Formula C18H14BrNO3
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass371.01571 g/mol
Monoisotopic Mass371.01571 g/mol
Topological Polar Surface Area55.4 Ų
Heavy Atom Count23
Formal Charge0
Complexity473
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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