CAS 141645-23-0

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21 Related Intermediates

Chemistry

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Also known as: 141645-23-0, (2-butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]methanone, (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone, 2-butyl-3-(4-[3-(dibutylamino)propoxy]benzoyl)-5-nitrobenzofuran, 2-butyl-3-(4-[3-(dibutylamino)propoxy]benzoyl]-5-nitrobenzofuran, Methanone, (2-butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]-

Molecular Formula

C₃₀H₄₀N₂O₅

Molecular Weight

508.6 g/mol

InChI Key

YIYARJKYRBMMJG-UHFFFAOYSA-N

1 2D Structure

CAS 141645-23-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone

2.1.2 InChI

InChI=1S/C30H40N2O5/c1-4-7-11-28-29(26-22-24(32(34)35)14-17-27(26)37-28)30(33)23-12-15-25(16-13-23)36-21-10-20-31(18-8-5-2)19-9-6-3/h12-17,22H,4-11,18-21H2,1-3H3

2.1.3 InChI Key

YIYARJKYRBMMJG-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)OCCCN(CCCC)CCCC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 141645-23-0

2. (2-butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]methanone

3. (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone

4. 2-butyl-3-(4-[3-(dibutylamino)propoxy]benzoyl)-5-nitrobenzofuran

5. 2-butyl-3-(4-[3-(dibutylamino)propoxy]benzoyl]-5-nitrobenzofuran

6. Methanone, (2-butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]-

7. 2-butyl-3-(4-(3-dibutylaminopropoxy)benzoyl)-5-nitrobenzofuran

8. Ec 444-800-1

9. Schembl283110

10. Dtxsid40436748

11. Bcp09676

12. Cs-m0183

13. Mfcd18072491

14. Zinc38386081

15. (2-butyl-5-nitrobenzofuran-3-yl)(4-(3-dibutylaminopropoxy)phenyl)methanone

16. Akos015901542

17. Ac-25778

18. As-73686

19. Db-063393

20. Ft-0701541

21. 645b230

22. 2-n-butyl-3-[4-(3-dibutylamino-propoxy)benzoyl]-5-nitro-benzofuran

23. 2-(n-butyl)-3-(4-{3-[di(n-butyl)amino]propoxy}benzoyl)-5-nitrobenzofuran

24. 2-butyl-5-nitrobenzofuran-3-yl[4-[3-(dibutylamino)propoxy]phenyl]methanone

25. 2-n-butyl 3-[4-(3-di-n-butylamino-propoxy)benzoyl]-5-nitro Benzofuran

26. 2-n-butyl-3-[4-(3-di-n-butylamino-propoxy)benzoyl]-5-nitro Benzofuran

27. (2-butyl-5-nitro-1-benzofuran-3-yl){4-[3-(dibutylamino)propoxy]phenyl}methanone

28. Dibutyl({3-[4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenoxy]propyl})amine

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₄₀N₂O₅
Molecular Weight	508.6 g/mol
XLogP3	8.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	16
Exact Mass	508.29372238 g/mol
Monoisotopic Mass	508.29372238 g/mol
Topological Polar Surface Area	88.5 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	667
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