ethyl 7-bromo-6-cyclopropyl-8-(difluoromethoxy)-4-oxo-1H-quinoline-3-carboxylate

C16H14BrF2NO4 — CID 70114274

IUPACethyl 7-bromo-6-cyclopropyl-8-(difluoromethoxy)-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(OC(F)F)c(Br)c(C3CC3)cc2c1=O
InChIInChI=1S/C16H14BrF2NO4/c1-2-23-15(22)10-6-20-12-9(13(10)21)5-8(7-3-4-7)11(17)14(12)24-16(18)19/h5-7,16H,2-4H2,1H3,(H,20,21)
InChIKeyZMAQBLJAHGROHQ-UHFFFAOYSA-N
MW402.19 g/mol
LogP3.95
Rot. Bonds5

About ethyl 7-bromo-6-cyclopropyl-8-(difluoromethoxy)-4-oxo-1H-quinoline-3-carboxylate

ethyl 7-bromo-6-cyclopropyl-8-(difluoromethoxy)-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 70114274) has the molecular formula C16H14BrF2NO4 and a molecular weight of 402.19 g/mol. Its IUPAC name is ethyl 7-bromo-6-cyclopropyl-8-(difluoromethoxy)-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-6-cyclopropyl-8-(difluoromethoxy)-4-oxo-1H-quinoline-3-carboxylate
PubChem CID70114274
Molecular FormulaC16H14BrF2NO4
Molecular Weight402.19 g/mol
Exact Mass401.01
IUPAC Nameethyl 7-bromo-6-cyclopropyl-8-(difluoromethoxy)-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(OC(F)F)c(Br)c(C3CC3)cc2c1=O
InChIInChI=1S/C16H14BrF2NO4/c1-2-23-15(22)10-6-20-12-9(13(10)21)5-8(7-3-4-7)11(17)14(12)24-16(18)19/h5-7,16H,2-4H2,1H3,(H,20,21)
InChIKeyZMAQBLJAHGROHQ-UHFFFAOYSA-N
XLogP3.95
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.19
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-bromo-8-chloro-4-oxo-1H-quinoline-3-carboxylate
CID 2797073
ethyl 7-bromo-6-chloro-4-oxo-8-(2,2,2-trifluoroethoxy)-1H-quinoline-3-carboxylate
CID 162353399
ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate
CID 13121315
ethane;ethyl 8-(hydroxymethyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 143454813
ethyl 3,5-dibromo-2-(difluoromethoxy)benzoate
CID 134632750
ethyl 6,8-bis(2,2-difluoroethyl)-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate
CID 70500124
ethyl 7,8-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
CID 86732817
ethyl 4-oxo-8-propan-2-yl-1H-quinoline-3-carboxylate
CID 735355
ethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate
CID 18698543
ethyl 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate
CID 133106172
ethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 134667746
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-6-cyclopropyl-8-(difluoromethoxy)-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-bromo-6-cyclopropyl-8-(difluoromethoxy)-4-oxo-1H-quinoline-3-carboxylate (CID 70114274) is ethyl 7-bromo-6-cyclopropyl-8-(difluoromethoxy)-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-bromo-6-cyclopropyl-8-(difluoromethoxy)-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-bromo-6-cyclopropyl-8-(difluoromethoxy)-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2c(OC(F)F)c(Br)c(C3CC3)cc2c1=O.
What is the InChIKey of ethyl 7-bromo-6-cyclopropyl-8-(difluoromethoxy)-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is ZMAQBLJAHGROHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NO4/c1-2-23-15(22)10-6-20-12-9(13(10)21)5-8(7-3-4-7)11(17)14(12)24-16(18)19/h5-7,16H,2-4H2,1H3,(H,20,21).
What are the key properties of ethyl 7-bromo-6-cyclopropyl-8-(difluoromethoxy)-4-oxo-1H-quinoline-3-carboxylate?
ethyl 7-bromo-6-cyclopropyl-8-(difluoromethoxy)-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 402.19 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-6-cyclopropyl-8-(difluoromethoxy)-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 70114274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).