1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

C27H21N3O5 — CID 46543531

IUPAC1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCc1ccc(-c2nnc(C(C)OC(=O)c3ccc(CN4C(=O)c5ccccc5C4=O)cc3)o2)cc1
InChIInChI=1S/C27H21N3O5/c1-16-7-11-19(12-8-16)24-29-28-23(35-24)17(2)34-27(33)20-13-9-18(10-14-20)15-30-25(31)21-5-3-4-6-22(21)26(30)32/h3-14,17H,15H2,1-2H3
InChIKeyUQQNPKWFOATQJN-UHFFFAOYSA-N
MW467.48 g/mol
LogP4.76
Rot. Bonds6

About 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (PubChem CID 46543531) has the molecular formula C27H21N3O5 and a molecular weight of 467.48 g/mol. Its IUPAC name is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
PubChem CID46543531
Molecular FormulaC27H21N3O5
Molecular Weight467.48 g/mol
Exact Mass467.15
IUPAC Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCc1ccc(-c2nnc(C(C)OC(=O)c3ccc(CN4C(=O)c5ccccc5C4=O)cc3)o2)cc1
InChIInChI=1S/C27H21N3O5/c1-16-7-11-19(12-8-16)24-29-28-23(35-24)17(2)34-27(33)20-13-9-18(10-14-20)15-30-25(31)21-5-3-4-6-22(21)26(30)32/h3-14,17H,15H2,1-2H3
InChIKeyUQQNPKWFOATQJN-UHFFFAOYSA-N
XLogP4.76
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.76
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

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate
CID 47009407
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 9418213
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate
CID 9413145
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 55389999
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-(methoxymethyl)benzoate
CID 7627264
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-2-carboxylate
CID 9416628
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 31012513
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 8603326
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl furan-3-carboxylate
CID 46648531
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate
CID 8845492
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 55390571

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (CID 46543531) is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.
What is the SMILES notation for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The canonical SMILES for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is Cc1ccc(-c2nnc(C(C)OC(=O)c3ccc(CN4C(=O)c5ccccc5C4=O)cc3)o2)cc1.
What is the InChIKey of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The InChIKey is UQQNPKWFOATQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O5/c1-16-7-11-19(12-8-16)24-29-28-23(35-24)17(2)34-27(33)20-13-9-18(10-14-20)15-30-25(31)21-5-3-4-6-22(21)26(30)32/h3-14,17H,15H2,1-2H3.
What are the key properties of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate has a molecular weight of 467.48 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is sourced from PubChem (CID 46543531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).