[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

C22H17N3O7 — CID 16592674

IUPAC[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccon4)cc3C2=O)cc1
InChIInChI=1S/C22H17N3O7/c1-2-30-15-6-4-14(5-7-15)25-20(27)16-8-3-13(11-17(16)21(25)28)22(29)31-12-19(26)23-18-9-10-32-24-18/h3-11H,2,12H2,1H3,(H,23,24,26)
InChIKeyVYGFBVYMPLSYPL-UHFFFAOYSA-N
MW435.39 g/mol
LogP2.67
Rot. Bonds7

About [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 16592674) has the molecular formula C22H17N3O7 and a molecular weight of 435.39 g/mol. Its IUPAC name is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID16592674
Molecular FormulaC22H17N3O7
Molecular Weight435.39 g/mol
Exact Mass435.11
IUPAC Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccon4)cc3C2=O)cc1
InChIInChI=1S/C22H17N3O7/c1-2-30-15-6-4-14(5-7-15)25-20(27)16-8-3-13(11-17(16)21(25)28)22(29)31-12-19(26)23-18-9-10-32-24-18/h3-11H,2,12H2,1H3,(H,23,24,26)
InChIKeyVYGFBVYMPLSYPL-UHFFFAOYSA-N
XLogP2.67
TPSA128.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8885407
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42967095
[2-(1-cyclopropylethylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55401176
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24561943
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
ethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24530050
propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2322843
N-(2,5-diethoxyphenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 26662314
[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

Frequently Asked Questions

What is the IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 16592674) is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccon4)cc3C2=O)cc1.
What is the InChIKey of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is VYGFBVYMPLSYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O7/c1-2-30-15-6-4-14(5-7-15)25-20(27)16-8-3-13(11-17(16)21(25)28)22(29)31-12-19(26)23-18-9-10-32-24-18/h3-11H,2,12H2,1H3,(H,23,24,26).
What are the key properties of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 435.39 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 16592674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).