tert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C21H22BrF2NO3 — CID 132589855

IUPACtert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOc1ccc(C2CCc3c(F)c(F)cc(Br)c3N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H22BrF2NO3/c1-21(2,3)28-20(26)25-17(12-5-7-13(27-4)8-6-12)10-9-14-18(24)16(23)11-15(22)19(14)25/h5-8,11,17H,9-10H2,1-4H3
InChIKeyGHQRTSATTJAKHC-UHFFFAOYSA-N
MW454.31 g/mol
LogP6.16
Rot. Bonds2

About tert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589855) has the molecular formula C21H22BrF2NO3 and a molecular weight of 454.31 g/mol. Its IUPAC name is tert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589855
Molecular FormulaC21H22BrF2NO3
Molecular Weight454.31 g/mol
Exact Mass453.08
IUPAC Nametert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOc1ccc(C2CCc3c(F)c(F)cc(Br)c3N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H22BrF2NO3/c1-21(2,3)28-20(26)25-17(12-5-7-13(27-4)8-6-12)10-9-14-18(24)16(23)11-15(22)19(14)25/h5-8,11,17H,9-10H2,1-4H3
InChIKeyGHQRTSATTJAKHC-UHFFFAOYSA-N
XLogP6.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.31
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-(4-methoxyphenyl)-5-oxopyrrolidine-1-carboxylate
CID 24813040
tert-butyl 6-bromo-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590152
tert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589276
tert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589985
tert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589730
tert-butyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590125
tert-butyl 6-bromo-2-(3-methoxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590188
tert-butyl 6-bromo-5-chloro-8-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589532
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
tert-butyl (5R)-2-oxo-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidine-1-carboxylate
CID 91185816
tert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589462
tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124634931

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589855) is tert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate is COc1ccc(C2CCc3c(F)c(F)cc(Br)c3N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is GHQRTSATTJAKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrF2NO3/c1-21(2,3)28-20(26)25-17(12-5-7-13(27-4)8-6-12)10-9-14-18(24)16(23)11-15(22)19(14)25/h5-8,11,17H,9-10H2,1-4H3.
What are the key properties of tert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 454.31 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).