[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

C20H14ClN3O5 — CID 8926274

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H14ClN3O5/c1-11(24-18(25)14-4-2-3-5-15(14)19(24)26)20(27)28-10-16-22-23-17(29-16)12-6-8-13(21)9-7-12/h2-9,11H,10H2,1H3/t11-/m0/s1
InChIKeyOWUSXTDBEGQPDS-NSHDSACASA-N
MW411.80 g/mol
LogP3.12
Rot. Bonds5

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8926274) has the molecular formula C20H14ClN3O5 and a molecular weight of 411.80 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8926274
Molecular FormulaC20H14ClN3O5
Molecular Weight411.80 g/mol
Exact Mass411.06
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H14ClN3O5/c1-11(24-18(25)14-4-2-3-5-15(14)19(24)26)20(27)28-10-16-22-23-17(29-16)12-6-8-13(21)9-7-12/h2-9,11H,10H2,1H3/t11-/m0/s1
InChIKeyOWUSXTDBEGQPDS-NSHDSACASA-N
XLogP3.12
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.80
LogP ≤ 53.12
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-(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 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-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 41153264
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-diphenylpropanoate
CID 16528018
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate
CID 8891104
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55321964
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55480931
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46788877
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate
CID 2394651
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46604862
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 55925878

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 8926274) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@@H](C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is OWUSXTDBEGQPDS-NSHDSACASA-N. The full InChI is InChI=1S/C20H14ClN3O5/c1-11(24-18(25)14-4-2-3-5-15(14)19(24)26)20(27)28-10-16-22-23-17(29-16)12-6-8-13(21)9-7-12/h2-9,11H,10H2,1H3/t11-/m0/s1.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 411.80 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8926274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).