(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate

C22H19N3O5 — CID 30591293

IUPAC(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)c1noc(COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)n1
InChIInChI=1S/C22H19N3O5/c1-13(2)19-23-18(30-24-19)12-29-22(28)15-8-9-16-17(10-15)21(27)25(20(16)26)11-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3
InChIKeyJRJBEOHCVOKIRF-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.35
Rot. Bonds6

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

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 30591293) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID30591293
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)c1noc(COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)n1
InChIInChI=1S/C22H19N3O5/c1-13(2)19-23-18(30-24-19)12-29-22(28)15-8-9-16-17(10-15)21(27)25(20(16)26)11-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3
InChIKeyJRJBEOHCVOKIRF-UHFFFAOYSA-N
XLogP3.35
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55355977
1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 39811476
(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226
propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 43018408
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate
CID 55539427
(2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489718
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489583
[2-(methylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198481
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511048
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 29443715
(3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738679
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 8601021

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate (CID 30591293) is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate is CC(C)c1noc(COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)n1.
What is the InChIKey of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is JRJBEOHCVOKIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-13(2)19-23-18(30-24-19)12-29-22(28)15-8-9-16-17(10-15)21(27)25(20(16)26)11-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3.
What are the key properties of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 405.41 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 30591293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).