CAS 141627-42-1

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2 End Use APIs
20 Related Intermediates

Chemistry

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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

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 Formula	C₂₀H₁₉NO₅
Molecular Weight	353.4 g/mol
XLogP3	5.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	353.12632271 g/mol
Monoisotopic Mass	353.12632271 g/mol
Topological Polar Surface Area	85.3 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	497
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1