[2-oxo-2-(2-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate

C24H20N2O4 — CID 7978126

IUPAC[2-oxo-2-(2-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C24H20N2O4/c1-17(30-20-13-11-18(15-25)12-14-20)24(28)29-16-23(27)26-22-10-6-5-9-21(22)19-7-3-2-4-8-19/h2-14,17H,16H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyWQOZMKKWWUFJAL-KRWDZBQOSA-N
MW400.43 g/mol
LogP4.17
Rot. Bonds7

About [2-oxo-2-(2-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate

[2-oxo-2-(2-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 7978126) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID7978126
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name[2-oxo-2-(2-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C24H20N2O4/c1-17(30-20-13-11-18(15-25)12-14-20)24(28)29-16-23(27)26-22-10-6-5-9-21(22)19-7-3-2-4-8-19/h2-14,17H,16H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyWQOZMKKWWUFJAL-KRWDZBQOSA-N
XLogP4.17
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(4-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977850
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7984105
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7978141
[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984215
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615
[2-(2,4-dichloroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984198
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984106
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984107
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7754844
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984997
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983654
[2-(4-ethylanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7984171

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate (CID 7978126) is [2-oxo-2-(2-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-oxo-2-(2-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-oxo-2-(2-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate is C[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is WQOZMKKWWUFJAL-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-17(30-20-13-11-18(15-25)12-14-20)24(28)29-16-23(27)26-22-10-6-5-9-21(22)19-7-3-2-4-8-19/h2-14,17H,16H2,1H3,(H,26,27)/t17-/m0/s1.
What are the key properties of [2-oxo-2-(2-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate?
[2-oxo-2-(2-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 400.43 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7978126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).