1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylate

2.1.2 InChI

InChI=1S/C16H14BrF2NO4/c1-2-23-15(22)10-7-20(8-3-4-8)12-9(13(10)21)5-6-11(17)14(12)24-16(18)19/h5-8,16H,2-4H2,1H3

2.1.3 InChI Key

ZVUUANRFLJIZGV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=CN(C2=C(C1=O)C=CC(=C2OC(F)F)Br)C3CC3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 194805-07-7

2. Ethyl 7-bromo-1-cyclopropyl-8-difluoromethoxy-1,4-dihydro-4-oxoquinoline-3-carboxylate

3. 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid Ethyl Ester

4. Ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylate

5. Ec 438-080-8

6. Ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxo-1,4-dihydro-3-quinolinecarboxylate

7. Schembl2081998

8. Dtxsid50471266

9. Bcp08316

10. Zinc34654740

11. Akos016007560

12. Sb18232

13. Bs-49482

14. E76051

15. 805b077

16. Bromo-1-cyclopropyl-8-difluoromethoxy-4-oxo-1,4-dihydro-3-quinoline-carboxylate

17. Ethyl 7-bromo-1-cyclopropyl-8-difluoromethoxy-1, 4-dihydro-4-oxoquinoline-3-carboxylate

18. 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxo-1,4-dihydroquinoline-3-carboxylic Acid Ethyl Ester

19. Ethyl-7-bromo-1-cyclopropyl-8-difluoromethoxy-1,4-dihydro-4-oxoquinoline-3-carboxylate

20. Ethyl7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxo-1,4-dihydroquinoline-3-carboxylate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₄BrF₂NO₄
Molecular Weight	402.19 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	401.00743 g/mol
Monoisotopic Mass	401.00743 g/mol
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	552
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

CAS 194805-07-7