octyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate

C24H25Br2NO2 — CID 3752025

IUPACoctyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
SMILESCCCCCCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Br)cc12
InChIInChI=1S/C24H25Br2NO2/c1-2-3-4-5-6-7-14-29-24(28)21-16-23(17-8-10-18(25)11-9-17)27-22-13-12-19(26)15-20(21)22/h8-13,15-16H,2-7,14H2,1H3
InChIKeyYKRCCHIAEBBJSG-UHFFFAOYSA-N
MW519.28 g/mol
LogP7.94
Rot. Bonds9

About octyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate

octyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate (PubChem CID 3752025) has the molecular formula C24H25Br2NO2 and a molecular weight of 519.28 g/mol. Its IUPAC name is octyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Nameoctyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
PubChem CID3752025
Molecular FormulaC24H25Br2NO2
Molecular Weight519.28 g/mol
Exact Mass517.03
IUPAC Nameoctyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
SMILESCCCCCCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Br)cc12
InChIInChI=1S/C24H25Br2NO2/c1-2-3-4-5-6-7-14-29-24(28)21-16-23(17-8-10-18(25)11-9-17)27-22-13-12-19(26)15-20(21)22/h8-13,15-16H,2-7,14H2,1H3
InChIKeyYKRCCHIAEBBJSG-UHFFFAOYSA-N
XLogP7.94
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.28
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylate
CID 3818106
pentyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3819494
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate
CID 2063983
hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
CID 3428854
potassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate
CID 23711749
[(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 98105191
6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride
CID 46779263
butyl 4-bromo-2-iodobenzoate
CID 177237835
2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 4562617
decyl 4-bromo-2-methylbenzoate
CID 150872664
methyl 6-bromo-2-pyridin-4-ylquinoline-4-carboxylate
CID 17255626
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063

Frequently Asked Questions

What is the IUPAC name of octyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate?
The IUPAC name of octyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate (CID 3752025) is octyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate.
What is the SMILES notation for octyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate?
The canonical SMILES for octyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate is CCCCCCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Br)cc12.
What is the InChIKey of octyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate?
The InChIKey is YKRCCHIAEBBJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Br2NO2/c1-2-3-4-5-6-7-14-29-24(28)21-16-23(17-8-10-18(25)11-9-17)27-22-13-12-19(26)15-20(21)22/h8-13,15-16H,2-7,14H2,1H3.
What are the key properties of octyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate?
octyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate has a molecular weight of 519.28 g/mol, XLogP of 7.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 3752025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).