tert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate

C21H22BrClFNO3 — CID 132589985

IUPACtert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOc1cc(Br)c(Cl)c2c1N(C(=O)OC(C)(C)C)C(c1ccccc1F)CC2
InChIInChI=1S/C21H22BrClFNO3/c1-21(2,3)28-20(26)25-16(12-7-5-6-8-15(12)24)10-9-13-18(23)14(22)11-17(27-4)19(13)25/h5-8,11,16H,9-10H2,1-4H3
InChIKeyZXYIRQASIKKOOG-UHFFFAOYSA-N
MW470.77 g/mol
LogP6.68
Rot. Bonds2

About tert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589985) has the molecular formula C21H22BrClFNO3 and a molecular weight of 470.77 g/mol. Its IUPAC name is tert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589985
Molecular FormulaC21H22BrClFNO3
Molecular Weight470.77 g/mol
Exact Mass469.05
IUPAC Nametert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOc1cc(Br)c(Cl)c2c1N(C(=O)OC(C)(C)C)C(c1ccccc1F)CC2
InChIInChI=1S/C21H22BrClFNO3/c1-21(2,3)28-20(26)25-16(12-7-5-6-8-15(12)24)10-9-13-18(23)14(22)11-17(27-4)19(13)25/h5-8,11,16H,9-10H2,1-4H3
InChIKeyZXYIRQASIKKOOG-UHFFFAOYSA-N
XLogP6.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.77
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

tert-butyl 6-bromo-5-chloro-8-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589532
tert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589855
tert-butyl 8-bromo-2-(2-chlorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590005
tert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589730
tert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589276
tert-butyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590125
tert-butyl 5-bromo-2-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589546
tert-butyl (4S,5R)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate
CID 141106246
tert-butyl 6-bromo-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590152
tert-butyl 3-fluoropiperidine-1-carboxylate;1-fluoro-2-methoxybenzene
CID 144885911
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 6-bromo-2-tert-butyl-7-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589564

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589985) is tert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate is COc1cc(Br)c(Cl)c2c1N(C(=O)OC(C)(C)C)C(c1ccccc1F)CC2.
What is the InChIKey of tert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is ZXYIRQASIKKOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClFNO3/c1-21(2,3)28-20(26)25-16(12-7-5-6-8-15(12)24)10-9-13-18(23)14(22)11-17(27-4)19(13)25/h5-8,11,16H,9-10H2,1-4H3.
What are the key properties of tert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 470.77 g/mol, XLogP of 6.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).