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Also known as: 4803-74-1, 5,6-dimethoxy-2-(pyridin-4-ylmethylene)-2,3-dihydro-1h-inden-1-one, (2e)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3h-inden-1-one, 5,6-dimethoxy-2-(4-pyridylmethylene)-1-indanone (donepezil impurity), 1h-inden-1-one,2,3-dihydro-5,6-dimethoxy-2-(4-pyridinylmethylene)-, 5,6-dimethoxy-2-(4-pyridylmethylene)-1-indanone
Molecular Formula
C17H15NO3
Molecular Weight
281.30  g/mol
InChI Key
SUVQWDLUAIFZKM-NTUHNPAUSA-N

CAS 4803-74-1
1 2D Structure

CAS 4803-74-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2E)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
2.1.2 InChI
InChI=1S/C17H15NO3/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2/h3-7,9-10H,8H2,1-2H3/b13-7+
2.1.3 InChI Key
SUVQWDLUAIFZKM-NTUHNPAUSA-N
2.1.4 Canonical SMILES
COC1=C(C=C2C(=C1)CC(=CC3=CC=NC=C3)C2=O)OC
2.1.5 Isomeric SMILES
COC1=C(C=C2C(=C1)C/C(=C\C3=CC=NC=C3)/C2=O)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 4803-74-1

2. 5,6-dimethoxy-2-(pyridin-4-ylmethylene)-2,3-dihydro-1h-inden-1-one

3. (2e)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3h-inden-1-one

4. 5,6-dimethoxy-2-(4-pyridylmethylene)-1-indanone (donepezil Impurity)

5. 1h-inden-1-one,2,3-dihydro-5,6-dimethoxy-2-(4-pyridinylmethylene)-

6. 5,6-dimethoxy-2-(4-pyridylmethylene)-1-indanone

7. Mfcd08458868

8. 5,6-dimethoxy-2-[(4-pyridyl)methylene]-1-indanone

9. 5,6-dimethoxy-2-[(4-pyridyl)methylene]indan-1-one

10. Dtxsid30468795

11. Act04783

12. Zinc22001732

13. Akos015889314

14. Ac-4723

15. As-12616

16. Cs-0150560

17. P16891

18. 803d741

19. Q-100520

20. 5,6-dimethoxy-2-(pyridine-4-yl)methylene-indan-1-o Ne

21. (2e)-5,6-dimethoxy-2,3-dihydro-2-(4-pyridinylmethylene)-1h-indene-1-one

22. (2e)-5,6-dimethoxy-2-[(pyridin-4-yl)methylidene]-2,3-dihydro-1h-inden-1-one

23. (e)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)- 2,3-dihydro-1h-inden-1-one

24. (e)-5,6-dimethoxy-2-(pyridin-4-ylmethylene)-2,3-dihydroinden-1-one;5,6-dimethoxy-2-(pyridin-4-ylmethylene)-2,3-dihydro-1h-inden-1-one

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 281.30 g/mol
Molecular Formula C17H15NO3
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass281.10519334 g/mol
Monoisotopic Mass281.10519334 g/mol
Topological Polar Surface Area48.4 Ų
Heavy Atom Count21
Formal Charge0
Complexity414
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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