(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C26H19N3O5 — CID 41153264

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H19N3O5/c30-24-19-13-7-8-14-20(19)25(31)29(24)21(15-17-9-3-1-4-10-17)26(32)33-16-22-27-28-23(34-22)18-11-5-2-6-12-18/h1-14,21H,15-16H2/t21-/m0/s1
InChIKeyXSJCCSWZWCXKKE-NRFANRHFSA-N
MW453.45 g/mol
LogP3.69
Rot. Bonds7

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 41153264) has the molecular formula C26H19N3O5 and a molecular weight of 453.45 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID41153264
Molecular FormulaC26H19N3O5
Molecular Weight453.45 g/mol
Exact Mass453.13
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H19N3O5/c30-24-19-13-7-8-14-20(19)25(31)29(24)21(15-17-9-3-1-4-10-17)26(32)33-16-22-27-28-23(34-22)18-11-5-2-6-12-18/h1-14,21H,15-16H2/t21-/m0/s1
InChIKeyXSJCCSWZWCXKKE-NRFANRHFSA-N
XLogP3.69
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.69
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

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 52988982
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408438
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926274
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
(2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 5105935
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 3336690
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951211
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl furan-2-carboxylate
CID 2081182
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55366551

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 41153264) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is O=C(OCc1nnc(-c2ccccc2)o1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is XSJCCSWZWCXKKE-NRFANRHFSA-N. The full InChI is InChI=1S/C26H19N3O5/c30-24-19-13-7-8-14-20(19)25(31)29(24)21(15-17-9-3-1-4-10-17)26(32)33-16-22-27-28-23(34-22)18-11-5-2-6-12-18/h1-14,21H,15-16H2/t21-/m0/s1.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 453.45 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 41153264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).