2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pentyl]isoindole-1,3-dione

C21H19N3O3 — CID 2231979

IUPAC2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pentyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCc1nc(-c2ccccc2)no1
InChIInChI=1S/C21H19N3O3/c25-20-16-11-6-7-12-17(16)21(26)24(20)14-8-2-5-13-18-22-19(23-27-18)15-9-3-1-4-10-15/h1,3-4,6-7,9-12H,2,5,8,13-14H2
InChIKeyWITLEAROQNPIFK-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.75
Rot. Bonds7

About 2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pentyl]isoindole-1,3-dione

2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pentyl]isoindole-1,3-dione (PubChem CID 2231979) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pentyl]isoindole-1,3-dione
PubChem CID2231979
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pentyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCc1nc(-c2ccccc2)no1
InChIInChI=1S/C21H19N3O3/c25-20-16-11-6-7-12-17(16)21(26)24(20)14-8-2-5-13-18-22-19(23-27-18)15-9-3-1-4-10-15/h1,3-4,6-7,9-12H,2,5,8,13-14H2
InChIKeyWITLEAROQNPIFK-UHFFFAOYSA-N
XLogP3.75
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentyl]isoindole-1,3-dione
CID 19326552
5-nitro-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione
CID 32706022
2-[2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione
CID 8895528
N-cyclohexyl-4-(1,3-dioxoisoindol-2-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 6625539
5-pentyl-3-phenyl-1,2,4-oxadiazole
CID 19658049
4-[5-(5-phenylpentyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 90092140
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 55488822
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylbutanamide
CID 5308040
[4-[5-(5-phenylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 90091839
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17380564
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pentyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pentyl]isoindole-1,3-dione (CID 2231979) is 2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pentyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCc1nc(-c2ccccc2)no1.
What is the InChIKey of 2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pentyl]isoindole-1,3-dione?
The InChIKey is WITLEAROQNPIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-20-16-11-6-7-12-17(16)21(26)24(20)14-8-2-5-13-18-22-19(23-27-18)15-9-3-1-4-10-15/h1,3-4,6-7,9-12H,2,5,8,13-14H2.
What are the key properties of 2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pentyl]isoindole-1,3-dione?
2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pentyl]isoindole-1,3-dione has a molecular weight of 361.40 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pentyl]isoindole-1,3-dione is sourced from PubChem (CID 2231979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).