tert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C20H21BrClNO2 — CID 132589730

IUPACtert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cccc(Br)c2CCC1c1ccc(Cl)cc1
InChIInChI=1S/C20H21BrClNO2/c1-20(2,3)25-19(24)23-17(13-7-9-14(22)10-8-13)12-11-15-16(21)5-4-6-18(15)23/h4-10,17H,11-12H2,1-3H3
InChIKeyRYNQNSYDDBKMIL-UHFFFAOYSA-N
MW422.75 g/mol
LogP6.53
Rot. Bonds1

About tert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589730) has the molecular formula C20H21BrClNO2 and a molecular weight of 422.75 g/mol. Its IUPAC name is tert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589730
Molecular FormulaC20H21BrClNO2
Molecular Weight422.75 g/mol
Exact Mass421.04
IUPAC Nametert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cccc(Br)c2CCC1c1ccc(Cl)cc1
InChIInChI=1S/C20H21BrClNO2/c1-20(2,3)25-19(24)23-17(13-7-9-14(22)10-8-13)12-11-15-16(21)5-4-6-18(15)23/h4-10,17H,11-12H2,1-3H3
InChIKeyRYNQNSYDDBKMIL-UHFFFAOYSA-N
XLogP6.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.75
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 5-bromo-2-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589546
tert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589855
tert-butyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590125
tert-butyl 6-bromo-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590152
tert-butyl (2R)-2-(4-methoxyphenyl)-5-oxopyrrolidine-1-carboxylate
CID 24813040
tert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589985
tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate
CID 90964644
tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate
CID 101053309
tert-butyl (2S)-2-(4-fluorophenyl)-2,3-dihydroindole-1-carboxylate
CID 11681181
tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate
CID 68934467
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589730) is tert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1c2cccc(Br)c2CCC1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is RYNQNSYDDBKMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClNO2/c1-20(2,3)25-19(24)23-17(13-7-9-14(22)10-8-13)12-11-15-16(21)5-4-6-18(15)23/h4-10,17H,11-12H2,1-3H3.
What are the key properties of tert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 422.75 g/mol, XLogP of 6.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).