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

C23H15BrN2O3 — CID 23736695

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-2-ylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccccn2)nc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C23H15BrN2O3/c24-16-10-8-15(9-11-16)22(27)14-29-23(28)18-13-21(20-7-3-4-12-25-20)26-19-6-2-1-5-17(18)19/h1-13H,14H2
InChIKeyDKYOCXRPOFEDPN-UHFFFAOYSA-N
MW447.29 g/mol
LogP5.10
Rot. Bonds5

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

[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-2-ylquinoline-4-carboxylate (PubChem CID 23736695) 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-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-2-ylquinoline-4-carboxylate
PubChem CID23736695
Molecular FormulaC23H15BrN2O3
Molecular Weight447.29 g/mol
Exact Mass446.03
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-2-ylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccccn2)nc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C23H15BrN2O3/c24-16-10-8-15(9-11-16)22(27)14-29-23(28)18-13-21(20-7-3-4-12-25-20)26-19-6-2-1-5-17(18)19/h1-13H,14H2
InChIKeyDKYOCXRPOFEDPN-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-4-ylquinoline-4-carboxylate
CID 23882892
2-hydroxyethyl 2-pyridin-2-ylquinoline-4-carboxylate
CID 54142330
[2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 5114690
[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-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 4562617
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 16530903
phenacyl 2-(5-tert-butyl-2,3-dimethylphenyl)quinoline-4-carboxylate
CID 23937506
[2-(4-bromophenyl)-2-oxoethyl] 2-(quinolin-5-ylcarbamoyl)benzoate
CID 4110558
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-pyridin-2-ylquinoline-4-carboxylate
CID 23826857
[2-(4-chlorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 882322
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-phenylquinoline-4-carboxylate
CID 23733264

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-2-ylquinoline-4-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-2-ylquinoline-4-carboxylate (CID 23736695) is [2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-2-ylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-2-ylquinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccccn2)nc2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-2-ylquinoline-4-carboxylate?
The InChIKey is DKYOCXRPOFEDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2O3/c24-16-10-8-15(9-11-16)22(27)14-29-23(28)18-13-21(20-7-3-4-12-25-20)26-19-6-2-1-5-17(18)19/h1-13H,14H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-2-ylquinoline-4-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-2-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-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 23736695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).