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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

CAS 124379-29-9
1 2D Structure

CAS 124379-29-9

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

BUILDING BLOCK

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