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Also known as: 141627-42-1, 2-butyl-3-(4-methoxybenzoyl)-5-nitrobenzofuran, Methanone, (2-butyl-5-nitro-3-benzofuranyl)(4-methoxyphenyl)-, (2-butyl-5-nitro-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone, Schembl283212, Schembl422204
Molecular Formula
C20H19NO5
Molecular Weight
353.4  g/mol
InChI Key
WYALRXZJYXWYGR-UHFFFAOYSA-N

CAS 141627-42-1
1 2D Structure

CAS 141627-42-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2-butyl-5-nitro-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
2.1.2 InChI
InChI=1S/C20H19NO5/c1-3-4-5-18-19(20(22)13-6-9-15(25-2)10-7-13)16-12-14(21(23)24)8-11-17(16)26-18/h6-12H,3-5H2,1-2H3
2.1.3 InChI Key
WYALRXZJYXWYGR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCCCC1=C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])C(=O)C3=CC=C(C=C3)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 141627-42-1

2. 2-butyl-3-(4-methoxybenzoyl)-5-nitrobenzofuran

3. Methanone, (2-butyl-5-nitro-3-benzofuranyl)(4-methoxyphenyl)-

4. (2-butyl-5-nitro-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone

5. Schembl283212

6. Schembl422204

7. Dtxsid90626718

8. Act08508

9. Amy40871

10. Bcp14016

11. Cs-m0181

12. Cl4580

13. Mfcd14525623

14. Zinc44857472

15. Akos015901847

16. Ac-25776

17. Ds-17943

18. Db-063389

19. Ft-0686414

20. 2-n-butyl-3-(4-methoxybenzoyl)-5-nitrobenzofuran

21. 627b421

22. 2-(n-butyl)-3-(4-methoxybenzoyl)-5-nitrobenzofuran

23. 2-n-butyl 3-(4-methoxy Benzoyl) 5-nitro Benzofuran

24. 2-n-butyl-3-(4-methoxy-benzoyl)-5-nitro-benzofuran

25. 2-butyl-5-nitrobenzofuran-3-yl(4-methoxyphenyl)methanone

26. (2-butyl-5-nitro-1-benzofuran-3-yl)(4-methoxyphenyl)methanone

27. (2-butyl-5-nitro-benzofuran-3-yl)-(4-methoxy-phenyl)-methanone

2.3 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 353.4 g/mol
Molecular Formula C20H19NO5
XLogP35.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass353.12632271 g/mol
Monoisotopic Mass353.12632271 g/mol
Topological Polar Surface Area85.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity497
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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