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

C24H17N3O7 — CID 29443715

IUPAC[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(-c2noc(COC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)n2)cc1
InChIInChI=1S/C24H17N3O7/c1-31-16-7-4-14(5-8-16)21-25-20(34-26-21)13-33-24(30)15-6-9-18-19(11-15)23(29)27(22(18)28)12-17-3-2-10-32-17/h2-11H,12-13H2,1H3
InChIKeyGYTGTESFIJRBQZ-UHFFFAOYSA-N
MW459.41 g/mol
LogP3.49
Rot. Bonds7

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

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 29443715) has the molecular formula C24H17N3O7 and a molecular weight of 459.41 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID29443715
Molecular FormulaC24H17N3O7
Molecular Weight459.41 g/mol
Exact Mass459.11
IUPAC Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(-c2noc(COC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)n2)cc1
InChIInChI=1S/C24H17N3O7/c1-31-16-7-4-14(5-8-16)21-25-20(34-26-21)13-33-24(30)15-6-9-18-19(11-15)23(29)27(22(18)28)12-17-3-2-10-32-17/h2-11H,12-13H2,1H3
InChIKeyGYTGTESFIJRBQZ-UHFFFAOYSA-N
XLogP3.49
TPSA124.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511048
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 46511261
(3-methyl-1,2-oxazol-5-yl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 18099878
(2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738829
(5-fluoro-2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738814
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55355977
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 43025997
(2,3,4,5,6-pentafluorophenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511203
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
(2-ethoxy-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 27041622
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 40747174
[2-(diethylamino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490668

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (CID 29443715) is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is COc1ccc(-c2noc(COC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)n2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is GYTGTESFIJRBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O7/c1-31-16-7-4-14(5-8-16)21-25-20(34-26-21)13-33-24(30)15-6-9-18-19(11-15)23(29)27(22(18)28)12-17-3-2-10-32-17/h2-11H,12-13H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 459.41 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 29443715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).