[2-oxo-2-(4-phenoxyanilino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate

C20H16N2O5 — CID 7803250

IUPAC[2-oxo-2-(4-phenoxyanilino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESO=C(COC(=O)c1cccc[n+]1[O-])Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H16N2O5/c23-19(14-26-20(24)18-8-4-5-13-22(18)25)21-15-9-11-17(12-10-15)27-16-6-2-1-3-7-16/h1-13H,14H2,(H,21,23)
InChIKeyJZZAKVXVOWHYLL-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.91
Rot. Bonds6

About [2-oxo-2-(4-phenoxyanilino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate

[2-oxo-2-(4-phenoxyanilino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 7803250) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is [2-oxo-2-(4-phenoxyanilino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenoxyanilino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID7803250
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name[2-oxo-2-(4-phenoxyanilino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESO=C(COC(=O)c1cccc[n+]1[O-])Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H16N2O5/c23-19(14-26-20(24)18-8-4-5-13-22(18)25)21-15-9-11-17(12-10-15)27-16-6-2-1-3-7-16/h1-13H,14H2,(H,21,23)
InChIKeyJZZAKVXVOWHYLL-UHFFFAOYSA-N
XLogP2.91
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803140
[2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803201
[2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803092
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7603952
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(carbamoylamino)benzoate
CID 2527993
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-hydroxybenzoate
CID 2387838
[2-oxo-2-(4-phenoxyanilino)ethyl] 2,4-difluorobenzoate
CID 7951628
[2-oxo-2-(propylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802960
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-phenoxybenzoate
CID 7859725
(2-anilino-2-oxoethyl) 3-phenoxybenzoate
CID 2511602
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191710

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate (CID 7803250) is [2-oxo-2-(4-phenoxyanilino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenoxyanilino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenoxyanilino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate is O=C(COC(=O)c1cccc[n+]1[O-])Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenoxyanilino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is JZZAKVXVOWHYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5/c23-19(14-26-20(24)18-8-4-5-13-22(18)25)21-15-9-11-17(12-10-15)27-16-6-2-1-3-7-16/h1-13H,14H2,(H,21,23).
What are the key properties of [2-oxo-2-(4-phenoxyanilino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
[2-oxo-2-(4-phenoxyanilino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 364.36 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenoxyanilino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7803250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).