benzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate

C23H17BrClF2NO2 — CID 132590126

IUPACbenzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESO=C(OCc1ccccc1)N1c2c(cc(F)c(F)c2Br)CCC1c1cccc(Cl)c1
InChIInChI=1S/C23H17BrClF2NO2/c24-20-21(27)18(26)12-16-9-10-19(15-7-4-8-17(25)11-15)28(22(16)20)23(29)30-13-14-5-2-1-3-6-14/h1-8,11-12,19H,9-10,13H2
InChIKeyYYWKQPSTCGOZOJ-UHFFFAOYSA-N
MW492.75 g/mol
LogP7.21
Rot. Bonds3

About benzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132590126) has the molecular formula C23H17BrClF2NO2 and a molecular weight of 492.75 g/mol. Its IUPAC name is benzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132590126
Molecular FormulaC23H17BrClF2NO2
Molecular Weight492.75 g/mol
Exact Mass491.01
IUPAC Namebenzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESO=C(OCc1ccccc1)N1c2c(cc(F)c(F)c2Br)CCC1c1cccc(Cl)c1
InChIInChI=1S/C23H17BrClF2NO2/c24-20-21(27)18(26)12-16-9-10-19(15-7-4-8-17(25)11-15)28(22(16)20)23(29)30-13-14-5-2-1-3-6-14/h1-8,11-12,19H,9-10,13H2
InChIKeyYYWKQPSTCGOZOJ-UHFFFAOYSA-N
XLogP7.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.75
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590125
benzyl 6-bromo-2-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590177
benzyl 8-bromo-2-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590024
benzyl 7-bromo-2-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590302
benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590041
benzyl 6-bromo-2-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590063
benzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590252
benzyl 7-bromo-6-fluoro-2-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590308
benzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589940
benzyl 8-bromo-6-chloro-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589332
benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 175961281
benzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590117

Frequently Asked Questions

What is the IUPAC name of benzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132590126) is benzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate is O=C(OCc1ccccc1)N1c2c(cc(F)c(F)c2Br)CCC1c1cccc(Cl)c1.
What is the InChIKey of benzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is YYWKQPSTCGOZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClF2NO2/c24-20-21(27)18(26)12-16-9-10-19(15-7-4-8-17(25)11-15)28(22(16)20)23(29)30-13-14-5-2-1-3-6-14/h1-8,11-12,19H,9-10,13H2.
What are the key properties of benzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 492.75 g/mol, XLogP of 7.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132590126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).