[2-oxo-2-(2-phenylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate

C24H19N3O4 — CID 2479978

IUPAC[2-oxo-2-(2-phenylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C24H19N3O4/c25-15-14-22(28)26-19-12-10-18(11-13-19)24(30)31-16-23(29)27-21-9-5-4-8-20(21)17-6-2-1-3-7-17/h1-13H,14,16H2,(H,26,28)(H,27,29)
InChIKeyFZKKABQPUWKRBW-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.00
Rot. Bonds7

About [2-oxo-2-(2-phenylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-oxo-2-(2-phenylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 2479978) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID2479978
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name[2-oxo-2-(2-phenylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C24H19N3O4/c25-15-14-22(28)26-19-12-10-18(11-13-19)24(30)31-16-23(29)27-21-9-5-4-8-20(21)17-6-2-1-3-7-17/h1-13H,14,16H2,(H,26,28)(H,27,29)
InChIKeyFZKKABQPUWKRBW-UHFFFAOYSA-N
XLogP4.00
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 2479978) is [2-oxo-2-(2-phenylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-oxo-2-(2-phenylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate is N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(2-phenylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is FZKKABQPUWKRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4/c25-15-14-22(28)26-19-12-10-18(11-13-19)24(30)31-16-23(29)27-21-9-5-4-8-20(21)17-6-2-1-3-7-17/h1-13H,14,16H2,(H,26,28)(H,27,29).
What are the key properties of [2-oxo-2-(2-phenylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-oxo-2-(2-phenylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 413.43 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 2479978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).