[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

C28H22N2O7 — CID 24561943

IUPAC[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)OCc4cc(-c5ccc(OC)cc5)no4)cc3C2=O)cc1
InChIInChI=1S/C28H22N2O7/c1-3-35-21-11-7-19(8-12-21)30-26(31)23-13-6-18(14-24(23)27(30)32)28(33)36-16-22-15-25(29-37-22)17-4-9-20(34-2)10-5-17/h4-15H,3,16H2,1-2H3
InChIKeyVVWUICYKQFHVGB-UHFFFAOYSA-N
MW498.49 g/mol
LogP4.91
Rot. Bonds8

About [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 24561943) has the molecular formula C28H22N2O7 and a molecular weight of 498.49 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID24561943
Molecular FormulaC28H22N2O7
Molecular Weight498.49 g/mol
Exact Mass498.14
IUPAC Name[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)OCc4cc(-c5ccc(OC)cc5)no4)cc3C2=O)cc1
InChIInChI=1S/C28H22N2O7/c1-3-35-21-11-7-19(8-12-21)30-26(31)23-13-6-18(14-24(23)27(30)32)28(33)36-16-22-15-25(29-37-22)17-4-9-20(34-2)10-5-17/h4-15H,3,16H2,1-2H3
InChIKeyVVWUICYKQFHVGB-UHFFFAOYSA-N
XLogP4.91
TPSA108.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2322843
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16592674
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate
CID 159539835
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216905
pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3675019
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590106
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 43014853
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55488353
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8885407
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl carbamate
CID 46892996
5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 21024691

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 24561943) is [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is CCOc1ccc(N2C(=O)c3ccc(C(=O)OCc4cc(-c5ccc(OC)cc5)no4)cc3C2=O)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is VVWUICYKQFHVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O7/c1-3-35-21-11-7-19(8-12-21)30-26(31)23-13-6-18(14-24(23)27(30)32)28(33)36-16-22-15-25(29-37-22)17-4-9-20(34-2)10-5-17/h4-15H,3,16H2,1-2H3.
What are the key properties of [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 498.49 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 24561943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).