CAS 40546-94-9

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Also known as: 40546-94-9, 6-methyl-4-phenyl-2-chromanone, 6-methyl-4-phenyl-chroman-2-one, 6-methyl-4-phenyl-3,4-dihydrochromen-2-one, Rac-6-methyl-4-phenylchroman-2-one, 3,4-dihydro-6-methyl-4-phenylcoumarin

Molecular Formula

C₁₆H₁₄O₂

Molecular Weight

238.28 g/mol

InChI Key

SUHIZPDCJOQZLN-UHFFFAOYSA-N

1 2D Structure

CAS 40546-94-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-methyl-4-phenyl-3,4-dihydrochromen-2-one

2.1.2 InChI

InChI=1S/C16H14O2/c1-11-7-8-15-14(9-11)13(10-16(17)18-15)12-5-3-2-4-6-12/h2-9,13H,10H2,1H3

2.1.3 InChI Key

SUHIZPDCJOQZLN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC2=C(C=C1)OC(=O)CC2C3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 40546-94-9

2. 6-methyl-4-phenyl-2-chromanone

3. 6-methyl-4-phenyl-chroman-2-one

4. 6-methyl-4-phenyl-3,4-dihydrochromen-2-one

5. Rac-6-methyl-4-phenylchroman-2-one

6. 3,4-dihydro-6-methyl-4-phenylcoumarin

7. 6-methyl-4-phenyl-3,4-dihydrocoumarin

8. 3,4-dihydro-6-methyl-4-phenyl-2h-benzopyran-2-one

9. 2h-1-benzopyran-2-one, 3,4-dihydro-6-methyl-4-phenyl-

10. Mfcd03695019

11. 6-methyl-4-phenyl-3,4-dihydro-2h-1-benzopyran-2-one

12. 3,4-dihydro-6-methyl-4-phenyl-2h-1-benzopyran-2-one

13. Tolterodine Lactone Impurity

14. Mls000770098

15. Schembl820663

16. 6-methyl-4-phenyl-chroman-one

17. Chembl1577712

18. Dtxsid00960958

19. Hms2795n08

20. Act04360

21. Amy13850

22. Stk604917

23. Akos005540927

24. Ab15711

25. Ac-1140

26. Ds-0518

27. 6-methyl-4 Phenyl-3,4-dihydrocoumarin

28. 6-methyl-4-phenyl-3,4-dihydro Coumarin

29. Smr000434830

30. Sy036927

31. Db-001323

32. A6781

33. Cs-0152906

34. Ft-0639650

35. Ft-0672138

36. M2093

37. 546m949

38. 6-methyl-4-phenyl-3,4-dihydro-2h-chromen-2-one

39. 4-phenyl-6-methyl-3,4-dihydro-2h-1-benzopyran-2-one

2.3 Create Date

2005-09-11

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₄O₂
Molecular Weight	238.28 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	238.099379685 g/mol
Monoisotopic Mass	238.099379685 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	306
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1