CAS 141645-16-1

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15 Related Intermediates

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Also known as: 141645-16-1, 2-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran, Methanone, (2-butyl-5-nitro-3-benzofuranyl)(4-hydroxyphenyl)-, (2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone, 73hkt5l2nj, Unii-73hkt5l2nj

Molecular Formula

C₁₉H₁₇NO₅

Molecular Weight

339.3 g/mol

InChI Key

ZJZKLBXEGZKOBW-UHFFFAOYSA-N

FDA UNII

73HKT5L2NJ

1 2D Structure

CAS 141645-16-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C19H17NO5/c1-2-3-4-17-18(19(22)12-5-8-14(21)9-6-12)15-11-13(20(23)24)7-10-16(15)25-17/h5-11,21H,2-4H2,1H3

2.1.3 InChI Key

ZJZKLBXEGZKOBW-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)O

2.2 Other Identifiers

2.2.1 UNII

73HKT5L2NJ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 141645-16-1

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

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

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

5. 73hkt5l2nj

6. Unii-73hkt5l2nj

7. Schembl282873

8. Dtxsid50467068

9. (2-butyl-5-nitro-3-benzofuranyl)(4-hydroxyphenyl)methanone

10. (2-butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone

11. Amy40196

12. Bcp12789

13. Cs-m0182

14. Cl4581

15. Methanone, (2-butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)-

16. Mfcd14525622

17. Zinc34577526

18. Akos015901881

19. Sb67331

20. Ac-25777

21. As-18906

22. Dronedarone Hydrochloride Impurity C

23. Db-063392

24. Ft-0686415

25. 2-butyl-3-(4-hydroxybenzoyl)5-nitrobenzofuran

26. 2-n-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran

27. 645b161

28. A885579

29. 2-n-butyl-3-(4-hydroxybenzoyl)-5-nitro Benzofuran

30. J-500680

31. 2-n-butyl-3-(4-hydroxy Benzoyl)-5-nitro Benzofuran

32. 2-n-butyl-3-(4-hydroxy-benzoyl)-5-nitro-benzofuran

33. 2-butyl-5-nitrobenzofuran-3-yl(4-hydroxyphenyl)methanone

34. (2-butyl-5-nitro-1-benzofur-3-yl)-(4-hydroxyphenyl)methanon

35. (2-butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxy-phenyl)methanone

36. (2-butyl-5-nitro-benzofuran-3-yl)-(4-hydroxy-phenyl)-methanone

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₇NO₅
Molecular Weight	339.3 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	339.11067264 g/mol
Monoisotopic Mass	339.11067264 g/mol
Topological Polar Surface Area	96.3 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	483
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