[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate

C23H15BrN2O3 — CID 23882892

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C23H15BrN2O3/c24-17-7-5-16(6-8-17)22(27)14-29-23(28)19-13-21(15-9-11-25-12-10-15)26-20-4-2-1-3-18(19)20/h1-13H,14H2
InChIKeyDYSISCHCAJIZGK-UHFFFAOYSA-N
MW447.29 g/mol
LogP5.10
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate (PubChem CID 23882892) has the molecular formula C23H15BrN2O3 and a molecular weight of 447.29 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
PubChem CID23882892
Molecular FormulaC23H15BrN2O3
Molecular Weight447.29 g/mol
Exact Mass446.03
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C23H15BrN2O3/c24-17-7-5-16(6-8-17)22(27)14-29-23(28)19-13-21(15-9-11-25-12-10-15)26-20-4-2-1-3-18(19)20/h1-13H,14H2
InChIKeyDYSISCHCAJIZGK-UHFFFAOYSA-N
XLogP5.10
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.29
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-2-ylquinoline-4-carboxylate
CID 23736695
(4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate
CID 2404179
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5037527
[2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 5114690
[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3353845
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 126190703
naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3939151
2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 4562617
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 23937440
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 7866840
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 2114772

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate (CID 23882892) is [2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate?
The InChIKey is DYSISCHCAJIZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2O3/c24-17-7-5-16(6-8-17)22(27)14-29-23(28)19-13-21(15-9-11-25-12-10-15)26-20-4-2-1-3-18(19)20/h1-13H,14H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate has a molecular weight of 447.29 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate is sourced from PubChem (CID 23882892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).