2-[4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione

C23H19ClN4O4 — CID 121095320

IUPAC2-[4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIInChI=1S/C23H19ClN4O4/c24-16-6-3-5-14(11-16)20-25-21(32-26-20)15-12-27(13-15)19(29)9-4-10-28-22(30)17-7-1-2-8-18(17)23(28)31/h1-3,5-8,11,15H,4,9-10,12-13H2
InChIKeyYXFBBXTYRBTQJE-UHFFFAOYSA-N
MW450.88 g/mol
LogP3.39
Rot. Bonds6

About 2-[4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione

2-[4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 121095320) has the molecular formula C23H19ClN4O4 and a molecular weight of 450.88 g/mol. Its IUPAC name is 2-[4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID121095320
Molecular FormulaC23H19ClN4O4
Molecular Weight450.88 g/mol
Exact Mass450.11
IUPAC Name2-[4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIInChI=1S/C23H19ClN4O4/c24-16-6-3-5-14(11-16)20-25-21(32-26-20)15-12-27(13-15)19(29)9-4-10-28-22(30)17-7-1-2-8-18(17)23(28)31/h1-3,5-8,11,15H,4,9-10,12-13H2
InChIKeyYXFBBXTYRBTQJE-UHFFFAOYSA-N
XLogP3.39
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 53.39
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

1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one
CID 121095144
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3-phenylsulfanylpropan-1-one
CID 56764563
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3,3-diphenylpropan-1-one
CID 121095249
[6-[(3S)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-6-oxohexyl]azanium
CID 7289117
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121095143
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-naphthalen-2-yloxyethanone
CID 121095225
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 121095319
1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]octan-1-one
CID 3589573
2-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 55488822
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylazetidine-1-carboxamide
CID 121095485
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 121095238
2-[2-oxo-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethyl]isoindole-1,3-dione
CID 121097155

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione (CID 121095320) is 2-[4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione is O=C(CCCN1C(=O)c2ccccc2C1=O)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1.
What is the InChIKey of 2-[4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is YXFBBXTYRBTQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4/c24-16-6-3-5-14(11-16)20-25-21(32-26-20)15-12-27(13-15)19(29)9-4-10-28-22(30)17-7-1-2-8-18(17)23(28)31/h1-3,5-8,11,15H,4,9-10,12-13H2.
What are the key properties of 2-[4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
2-[4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 450.88 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 121095320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).