CAS 136450-06-1

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Also known as: 136450-06-1, 66nxwrag2b, 3'-acetyl-2'-hydroxy-4-(4-phenylbutoxy)benzanilide, 3-[4-(4-phenylbutoxy)benzoylamino]-2-hydroxyacetophenone, 3-(4-(4-phenylbutoxy)benzoyl)amino-2-hydroxyacetophenone, 3-(4-(4-phenylbutoxy)benzoylamino)-2-hydroxyacetophenone

Molecular Formula

C₂₅H₂₅NO₄

Molecular Weight

403.5 g/mol

InChI Key

NTUBQTVFDLDHRH-UHFFFAOYSA-N

FDA UNII

66NXWRAG2B

1 2D Structure

CAS 136450-06-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(3-acetyl-2-hydroxyphenyl)-4-(4-phenylbutoxy)benzamide

2.1.2 InChI

InChI=1S/C25H25NO4/c1-18(27)22-11-7-12-23(24(22)28)26-25(29)20-13-15-21(16-14-20)30-17-6-5-10-19-8-3-2-4-9-19/h2-4,7-9,11-16,28H,5-6,10,17H2,1H3,(H,26,29)

2.1.3 InChI Key

NTUBQTVFDLDHRH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)C1=C(C(=CC=C1)NC(=O)C2=CC=C(C=C2)OCCCCC3=CC=CC=C3)O

2.2 Other Identifiers

2.2.1 UNII

66NXWRAG2B

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 136450-06-1

2. 66nxwrag2b

3. 3'-acetyl-2'-hydroxy-4-(4-phenylbutoxy)benzanilide

4. 3-[4-(4-phenylbutoxy)benzoylamino]-2-hydroxyacetophenone

5. 3-(4-(4-phenylbutoxy)benzoyl)amino-2-hydroxyacetophenone

6. 3-(4-(4-phenylbutoxy)benzoylamino)-2-hydroxyacetophenone

7. Unii-66nxwrag2b

8. Ec 416-150-9

9. Schembl3415084

10. Dtxsid50275660

11. Amy13441

12. Zinc1851134

13. Mfcd09835307

14. Akos016005413

15. Ds-3902

16. Ac-24751

17. Db-063143

18. Cs-0155146

19. Ft-0768816

20. A25202

21. D82471

22. 450p061

23. Acetyl-2-hydroxyphenyl)-4-(4-phenylbutoxy)benzamide

24. 3-[4-(4-phenylbutoxy)benzoylamino]-2-hydroxyacetophenone (pranlukast)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₅NO₄
Molecular Weight	403.5 g/mol
XLogP3	5.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Exact Mass	403.17835828 g/mol
Monoisotopic Mass	403.17835828 g/mol
Topological Polar Surface Area	75.6 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	537
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