3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

C27H22N4O6 — CID 55488353

IUPAC3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)OCCCc4nc(-c5cccnc5)no4)cc3C2=O)cc1
InChIInChI=1S/C27H22N4O6/c1-2-35-20-10-8-19(9-11-20)31-25(32)21-12-7-17(15-22(21)26(31)33)27(34)36-14-4-6-23-29-24(30-37-23)18-5-3-13-28-16-18/h3,5,7-13,15-16H,2,4,6,14H2,1H3
InChIKeySDAVYHDJVDSMRD-UHFFFAOYSA-N
MW498.50 g/mol
LogP4.12
Rot. Bonds9

About 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 55488353) has the molecular formula C27H22N4O6 and a molecular weight of 498.50 g/mol. Its IUPAC name is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID55488353
Molecular FormulaC27H22N4O6
Molecular Weight498.50 g/mol
Exact Mass498.15
IUPAC Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)OCCCc4nc(-c5cccnc5)no4)cc3C2=O)cc1
InChIInChI=1S/C27H22N4O6/c1-2-35-20-10-8-19(9-11-20)31-25(32)21-12-7-17(15-22(21)26(31)33)27(34)36-14-4-6-23-29-24(30-37-23)18-5-3-13-28-16-18/h3,5,7-13,15-16H,2,4,6,14H2,1H3
InChIKeySDAVYHDJVDSMRD-UHFFFAOYSA-N
XLogP4.12
TPSA124.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55568749
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24561943
butyl 2-naphthalen-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 3099109
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 55567775
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 55569306
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 55488125
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3675019
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55704931
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 55488811
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-chloro-2-hydroxybenzoate
CID 55569305
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[(2-cyanoacetyl)amino]benzoate
CID 55487736

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 55488353) is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is CCOc1ccc(N2C(=O)c3ccc(C(=O)OCCCc4nc(-c5cccnc5)no4)cc3C2=O)cc1.
What is the InChIKey of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is SDAVYHDJVDSMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O6/c1-2-35-20-10-8-19(9-11-20)31-25(32)21-12-7-17(15-22(21)26(31)33)27(34)36-14-4-6-23-29-24(30-37-23)18-5-3-13-28-16-18/h3,5,7-13,15-16H,2,4,6,14H2,1H3.
What are the key properties of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 498.50 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 55488353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).