[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

C22H18N2O6 — CID 8885407

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESC#CCNC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OCC)cc1)C2=O
InChIInChI=1S/C22H18N2O6/c1-3-11-23-19(25)13-30-22(28)14-5-10-17-18(12-14)21(27)24(20(17)26)15-6-8-16(9-7-15)29-4-2/h1,5-10,12H,4,11,13H2,2H3,(H,23,25)
InChIKeySJKZMOYWWSQTBT-UHFFFAOYSA-N
MW406.39 g/mol
LogP1.79
Rot. Bonds7

About [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 8885407) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID8885407
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESC#CCNC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OCC)cc1)C2=O
InChIInChI=1S/C22H18N2O6/c1-3-11-23-19(25)13-30-22(28)14-5-10-17-18(12-14)21(27)24(20(17)26)15-6-8-16(9-7-15)29-4-2/h1,5-10,12H,4,11,13H2,2H3,(H,23,25)
InChIKeySJKZMOYWWSQTBT-UHFFFAOYSA-N
XLogP1.79
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16592674
[2-(1-cyclopropylethylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55401176
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42967095
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8885865
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590106
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359771
N-(3-aminopropyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119407220
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2616922
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24561943
propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2322843

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 8885407) is [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is C#CCNC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OCC)cc1)C2=O.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is SJKZMOYWWSQTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-3-11-23-19(25)13-30-22(28)14-5-10-17-18(12-14)21(27)24(20(17)26)15-6-8-16(9-7-15)29-4-2/h1,5-10,12H,4,11,13H2,2H3,(H,23,25).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 406.39 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 8885407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).