[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C25H20N4O5 — CID 42985536

IUPAC[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)CCC2=O)cc1)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C25H20N4O5/c30-22(26-18-8-10-20(11-9-18)28-27-19-4-2-1-3-5-19)16-34-25(33)17-6-12-21(13-7-17)29-23(31)14-15-24(29)32/h1-13H,14-16H2,(H,26,30)/b28-27+
InChIKeyLQTNQKOXOLNPIJ-BYYHNAKLSA-N
MW456.46 g/mol
LogP4.55
Rot. Bonds7

About [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 42985536) has the molecular formula C25H20N4O5 and a molecular weight of 456.46 g/mol. Its IUPAC name is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID42985536
Molecular FormulaC25H20N4O5
Molecular Weight456.46 g/mol
Exact Mass456.14
IUPAC Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)CCC2=O)cc1)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C25H20N4O5/c30-22(26-18-8-10-20(11-9-18)28-27-19-4-2-1-3-5-19)16-34-25(33)17-6-12-21(13-7-17)29-23(31)14-15-24(29)32/h1-13H,14-16H2,(H,26,30)/b28-27+
InChIKeyLQTNQKOXOLNPIJ-BYYHNAKLSA-N
XLogP4.55
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204329
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204057
[2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204319
[2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204046
(2-anilino-2-oxoethyl) 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404789
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-pentoxybenzoate
CID 3884549
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate
CID 7727333
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204134
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204312
(2-anilino-2-oxoethyl) 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 21175885
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204133
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204721

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 42985536) is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is O=C(COC(=O)c1ccc(N2C(=O)CCC2=O)cc1)Nc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is LQTNQKOXOLNPIJ-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H20N4O5/c30-22(26-18-8-10-20(11-9-18)28-27-19-4-2-1-3-5-19)16-34-25(33)17-6-12-21(13-7-17)29-23(31)14-15-24(29)32/h1-13H,14-16H2,(H,26,30)/b28-27+.
What are the key properties of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 456.46 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 42985536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).