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

C26H19N3O6 — CID 55355977

IUPAC[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccccc1-c1noc(COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)n1
InChIInChI=1S/C26H19N3O6/c1-33-21-10-6-5-9-19(21)23-27-22(35-28-23)15-34-26(32)17-11-12-18-20(13-17)25(31)29(24(18)30)14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3
InChIKeyIJDFDKFQFMENDC-UHFFFAOYSA-N
MW469.45 g/mol
LogP3.90
Rot. Bonds7

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

[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 55355977) has the molecular formula C26H19N3O6 and a molecular weight of 469.45 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID55355977
Molecular FormulaC26H19N3O6
Molecular Weight469.45 g/mol
Exact Mass469.13
IUPAC Name[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccccc1-c1noc(COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)n1
InChIInChI=1S/C26H19N3O6/c1-33-21-10-6-5-9-19(21)23-27-22(35-28-23)15-34-26(32)17-11-12-18-20(13-17)25(31)29(24(18)30)14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3
InChIKeyIJDFDKFQFMENDC-UHFFFAOYSA-N
XLogP3.90
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 53.90
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

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 30591293
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-fluoro-4-methoxybenzoate
CID 8702810
(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226
1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 39811476
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 29443715
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511048
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluorobenzoate
CID 18171401
(2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489718
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33096882
4,5,6,7-tetrachloro-2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 43018907
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 46511261
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2H-chromene-3-carboxylate
CID 8746428

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate (CID 55355977) is [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate is COc1ccccc1-c1noc(COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)n1.
What is the InChIKey of [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is IJDFDKFQFMENDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O6/c1-33-21-10-6-5-9-19(21)23-27-22(35-28-23)15-34-26(32)17-11-12-18-20(13-17)25(31)29(24(18)30)14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3.
What are the key properties of [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 469.45 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 55355977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).