Please Wait
Applying Filters...
Menu
Xls
2D Structure
Also known as: 124379-29-9, (4s)-(3',4'-dichlorophenyl)-3,4-dihydro-2h-naphthalen-1-one, Sertraline, ketone, (s)-4-(3,4-dichlorophenyl)-3,4-dihydronaphthalen-1(2h)-one, (4s)-4-(3,4-dichlorophenyl)-3,4-dihydro-2h-naphthalen-1-one, (s)-4-(3,4-dichlorophenyl)-1-tetralone
Molecular Formula
C16H12Cl2O
Molecular Weight
291.2  g/mol
InChI Key
JGMBHJNMQVKDMW-NSHDSACASA-N
FDA UNII
3383LZ11NQ

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one
2.1.2 InChI
InChI=1S/C16H12Cl2O/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11H,6,8H2/t11-/m0/s1
2.1.3 InChI Key
JGMBHJNMQVKDMW-NSHDSACASA-N
2.1.4 Canonical SMILES
C1CC(=O)C2=CC=CC=C2C1C3=CC(=C(C=C3)Cl)Cl
2.1.5 Isomeric SMILES
C1CC(=O)C2=CC=CC=C2[C@@H]1C3=CC(=C(C=C3)Cl)Cl
2.2 Other Identifiers
2.2.1 UNII
3383LZ11NQ
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 124379-29-9

2. (4s)-(3',4'-dichlorophenyl)-3,4-dihydro-2h-naphthalen-1-one

3. Sertraline, Ketone

4. (s)-4-(3,4-dichlorophenyl)-3,4-dihydronaphthalen-1(2h)-one

5. (4s)-4-(3,4-dichlorophenyl)-3,4-dihydro-2h-naphthalen-1-one

6. (s)-4-(3,4-dichlorophenyl)-1-tetralone

7. 3383lz11nq

8. (4s)-4-(3,4-dichlorophenyl)-3,4-dihydronaphthalen-1(2h)-one

9. (s)-4-(3,4-dichlorophenyl)-3,4-dihydro-1-naphthalenone

10. 1(2h)-naphthalenone, 4-(3,4-dichlorophenyl)-3,4-dihydro-, (4s)-

11. Schembl260276

12. Unii-3383lz11nq

13. Dtxsid40924791

14. (s)-4-(3,4-dichlorophenyl)-3,4-dihydro-2h-naphthalen-1-one

15. Zinc1386270

16. 1(2h)-naphthalenone,4-(3,4-dichlorophenyl)-3,4-dihydro-, (4s)-

17. Akos022186030

18. Ec 444-830-5

19. 379d299

20. A805226

21. J-005071

22. Q27256243

23. (4s)-4-(3,4-dichlorophenyl)-3,4-dihydro-1(2h)-naphthalenone

24. (s)-4-(3,4-dichlorophenyl)-3,4-dihydronaphthalen-1 (2h)-one

2.4 Create Date
2005-07-11
3 Chemical and Physical Properties
Molecular Weight 291.2 g/mol
Molecular Formula C16H12Cl2O
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass290.0265204 g/mol
Monoisotopic Mass290.0265204 g/mol
Topological Polar Surface Area17.1 Ų
Heavy Atom Count19
Formal Charge0
Complexity344
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1