CAS 124379-29-9

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14 Related Intermediates

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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

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 Formula	C₁₆H₁₂Cl₂O
Molecular Weight	291.2 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	290.0265204 g/mol
Monoisotopic Mass	290.0265204 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	344
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1