[2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate

C20H15BrN2O4 — CID 16523043

IUPAC[2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(COC(=O)c1cncc(Br)c1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H15BrN2O4/c21-15-9-14(11-22-12-15)20(25)26-13-19(24)23-16-5-4-8-18(10-16)27-17-6-2-1-3-7-17/h1-12H,13H2,(H,23,24)
InChIKeyXPOJJBDATRCFND-UHFFFAOYSA-N
MW427.25 g/mol
LogP4.43
Rot. Bonds6

About [2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate

[2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate (PubChem CID 16523043) has the molecular formula C20H15BrN2O4 and a molecular weight of 427.25 g/mol. Its IUPAC name is [2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
PubChem CID16523043
Molecular FormulaC20H15BrN2O4
Molecular Weight427.25 g/mol
Exact Mass426.02
IUPAC Name[2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(COC(=O)c1cncc(Br)c1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H15BrN2O4/c21-15-9-14(11-22-12-15)20(25)26-13-19(24)23-16-5-4-8-18(10-16)27-17-6-2-1-3-7-17/h1-12H,13H2,(H,23,24)
InChIKeyXPOJJBDATRCFND-UHFFFAOYSA-N
XLogP4.43
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-anilino-2-oxoethyl) 3-phenoxybenzoate
CID 2511602
[2-oxo-2-(3-phenoxyanilino)ethyl] 4-iodobenzoate
CID 2388758
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3502658
[2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3255943
[2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2606025
[2-(3-bromoanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413271
[2-oxo-2-(3-phenoxyanilino)ethyl] 4-(trifluoromethyl)benzoate
CID 2427103
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 4801727
[2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616323
phenacyl 5-bromopyridine-3-carboxylate
CID 2586792
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 7993163
[2-oxo-2-(3-phenoxyanilino)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 5189976

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate (CID 16523043) is [2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate is O=C(COC(=O)c1cncc(Br)c1)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of [2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is XPOJJBDATRCFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O4/c21-15-9-14(11-22-12-15)20(25)26-13-19(24)23-16-5-4-8-18(10-16)27-17-6-2-1-3-7-17/h1-12H,13H2,(H,23,24).
What are the key properties of [2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate?
[2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 427.25 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 16523043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).