4CH-010983

1 2D Structure

4CH-010983

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-benzyl-6-bromo-2-methoxyquinoline

2.1.2 InChI

InChI=1S/C17H14BrNO/c1-20-17-14(9-12-5-3-2-4-6-12)10-13-11-15(18)7-8-16(13)19-17/h2-8,10-11H,9H2,1H3

2.1.3 InChI Key

WMFHVNYOCKTDMX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C2C=C(C=CC2=N1)Br)CC3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 654655-69-3

2. Quinoline, 6-bromo-2-methoxy-3-(phenylmethyl)-

3. 6-bromo-2-methoxy-3-benzylquinoline

4. Mfcd22493488

5. 3-benzyl-6-bromo-2-methoxy-quinoline

6. Schembl296886

7. Amy457

8. Dtxsid90470319

9. Bcp07764

10. 2-methoxy-3-benzyl-6-bromoquinoline

11. Zinc38214180

12. Akos016003561

13. Ds-2432

14. Ac-28386

15. Sy105538

16. Cs-0009939

17. A851590

18. F9995-2406

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₄BrNO
Molecular Weight	328.2 g/mol
XLogP3	5.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	327.02588 g/mol
Monoisotopic Mass	327.02588 g/mol
Topological Polar Surface Area	22.1 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	305
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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