2-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione

C19H15N3O4 — CID 42563753

IUPAC2-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc(-c2noc([C@H](C)N3C(=O)c4ccccc4C3=O)n2)cc1
InChIInChI=1S/C19H15N3O4/c1-11(22-18(23)14-5-3-4-6-15(14)19(22)24)17-20-16(21-26-17)12-7-9-13(25-2)10-8-12/h3-11H,1-2H3/t11-/m0/s1
InChIKeyHXKPKFHBYNJMDI-NSHDSACASA-N
MW349.35 g/mol
LogP3.10
Rot. Bonds4

About 2-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione

2-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione (PubChem CID 42563753) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 2-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione
PubChem CID42563753
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name2-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc(-c2noc([C@H](C)N3C(=O)c4ccccc4C3=O)n2)cc1
InChIInChI=1S/C19H15N3O4/c1-11(22-18(23)14-5-3-4-6-15(14)19(22)24)17-20-16(21-26-17)12-7-9-13(25-2)10-8-12/h3-11H,1-2H3/t11-/m0/s1
InChIKeyHXKPKFHBYNJMDI-NSHDSACASA-N
XLogP3.10
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione
CID 69435327
(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66262874
3-(4-methoxyphenyl)-5-(1-phenoxyethyl)-1,2,4-oxadiazole
CID 4312065
5-[1-(4-methoxyphenoxy)ethyl]-3-phenyl-1,2,4-oxadiazole
CID 2953085
N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101424
1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 55137901
3-(4-methoxyphenyl)-5-(1-phenylpropyl)-1,2,4-oxadiazole
CID 2923172
5-[(1S)-1-(4-methoxyphenoxy)ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 925226
2-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]isoindole-1,3-dione
CID 91811119
2-[(1R)-1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]isoindole-1,3-dione
CID 100666950
2-[3-methylsulfonyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione
CID 91811089
5-(2-bromophenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 752271

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione (CID 42563753) is 2-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione is COc1ccc(-c2noc([C@H](C)N3C(=O)c4ccccc4C3=O)n2)cc1.
What is the InChIKey of 2-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione?
The InChIKey is HXKPKFHBYNJMDI-NSHDSACASA-N. The full InChI is InChI=1S/C19H15N3O4/c1-11(22-18(23)14-5-3-4-6-15(14)19(22)24)17-20-16(21-26-17)12-7-9-13(25-2)10-8-12/h3-11H,1-2H3/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione?
2-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione has a molecular weight of 349.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 42563753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).