[(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate

C26H19Br2NO4 — CID 98105191

IUPAC[(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
SMILESCCOC(=O)[C@H](OC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Br)cc12)c1ccccc1
InChIInChI=1S/C26H19Br2NO4/c1-2-32-26(31)24(17-6-4-3-5-7-17)33-25(30)21-15-23(16-8-10-18(27)11-9-16)29-22-13-12-19(28)14-20(21)22/h3-15,24H,2H2,1H3/t24-/m1/s1
InChIKeyZOJQZCMGOJMRTE-XMMPIXPASA-N
MW569.25 g/mol
LogP6.89
Rot. Bonds6

About [(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate

[(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate (PubChem CID 98105191) has the molecular formula C26H19Br2NO4 and a molecular weight of 569.25 g/mol. Its IUPAC name is [(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
PubChem CID98105191
Molecular FormulaC26H19Br2NO4
Molecular Weight569.25 g/mol
Exact Mass566.97
IUPAC Name[(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
SMILESCCOC(=O)[C@H](OC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Br)cc12)c1ccccc1
InChIInChI=1S/C26H19Br2NO4/c1-2-32-26(31)24(17-6-4-3-5-7-17)33-25(30)21-15-23(16-8-10-18(27)11-9-16)29-22-13-12-19(28)14-20(21)22/h3-15,24H,2H2,1H3/t24-/m1/s1
InChIKeyZOJQZCMGOJMRTE-XMMPIXPASA-N
XLogP6.89
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.25
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate with MolForge

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Related Compounds

octyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 3752025
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 5134628
propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 1379079
pentyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3819494
(1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate
CID 16568800
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 6-bromo-2-phenylquinoline-4-carboxylate
CID 31453146
ethyl 6-hydroxy-2-phenylquinoline-4-carboxylate
CID 67204819
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate
CID 3836640
methyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 874713
ethyl 6-bromo-2-(furan-2-yl)quinoline-4-carboxylate
CID 1379341
pentyl 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylate
CID 3818106
6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride
CID 46779263

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate?
The IUPAC name of [(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate (CID 98105191) is [(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate?
The canonical SMILES for [(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate is CCOC(=O)[C@H](OC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Br)cc12)c1ccccc1.
What is the InChIKey of [(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate?
The InChIKey is ZOJQZCMGOJMRTE-XMMPIXPASA-N. The full InChI is InChI=1S/C26H19Br2NO4/c1-2-32-26(31)24(17-6-4-3-5-7-17)33-25(30)21-15-23(16-8-10-18(27)11-9-16)29-22-13-12-19(28)14-20(21)22/h3-15,24H,2H2,1H3/t24-/m1/s1.
What are the key properties of [(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate?
[(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate has a molecular weight of 569.25 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 98105191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).