1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-methyl-3,4-diphenyl-1,2-oxazole

2.1.2 InChI

InChI=1S/C16H13NO/c1-12-15(13-8-4-2-5-9-13)16(17-18-12)14-10-6-3-7-11-14/h2-11H,1H3

2.1.3 InChI Key

ZXIRUKJWLADSJS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 37928-17-9

2. 5-methyl-3,4-diphenyl-1,2-oxazole

3. 5-methyl-3,4-diphenyl-isoxazole

4. Isoxazole, 5-methyl-3,4-diphenyl- (parecoxib Sodium Intemediate)

5. Isoxazole, 5-methyl-3,4-diphenyl-

6. Chembl365033

7. 3,4-diphenyl-5-methylisoxazole

8. Schembl2277199

9. 3,4-diphenyl-5-methyl Isoxazole

10. 3,4-diphenyl-5-methyl-isoxazole

11. 5-methyl-3,4-diphenyl Isoxazole

12. Amy8898

13. Dtxsid40433813

14. Valdecoxib Impurity (desulfonamide)

15. Bdbm50153036

16. Mfcd18449672

17. Zinc12352313

18. Akos016008848

19. Ds-4629

20. Ac-27060

21. Sc-65822

22. Cs-0077482

23. Ft-0690001

24. M2830

25. A849937

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₃NO
Molecular Weight	235.28 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	235.099714038 g/mol
Monoisotopic Mass	235.099714038 g/mol
Topological Polar Surface Area	26 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	256
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

CAS 37928-17-9

CAS 37928-17-9

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