2-cyclohexyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)isoindole-1,3-dione

C22H19N3O3 — CID 17360365

IUPAC2-cyclohexyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)isoindole-1,3-dione
SMILESO=C1c2ccc(-c3nnc(-c4ccccc4)o3)cc2C(=O)N1C1CCCCC1
InChIInChI=1S/C22H19N3O3/c26-21-17-12-11-15(20-24-23-19(28-20)14-7-3-1-4-8-14)13-18(17)22(27)25(21)16-9-5-2-6-10-16/h1,3-4,7-8,11-13,16H,2,5-6,9-10H2
InChIKeyXSHQBFPBXRNTBM-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.33
Rot. Bonds3

About 2-cyclohexyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)isoindole-1,3-dione

2-cyclohexyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)isoindole-1,3-dione (PubChem CID 17360365) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-cyclohexyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-cyclohexyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)isoindole-1,3-dione
PubChem CID17360365
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name2-cyclohexyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)isoindole-1,3-dione
SMILESO=C1c2ccc(-c3nnc(-c4ccccc4)o3)cc2C(=O)N1C1CCCCC1
InChIInChI=1S/C22H19N3O3/c26-21-17-12-11-15(20-24-23-19(28-20)14-7-3-1-4-8-14)13-18(17)22(27)25(21)16-9-5-2-6-10-16/h1,3-4,7-8,11-13,16H,2,5-6,9-10H2
InChIKeyXSHQBFPBXRNTBM-UHFFFAOYSA-N
XLogP4.33
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-cyclohexyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)isoindole-1,3-dione (CID 17360365) is 2-cyclohexyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-cyclohexyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-cyclohexyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)isoindole-1,3-dione is O=C1c2ccc(-c3nnc(-c4ccccc4)o3)cc2C(=O)N1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)isoindole-1,3-dione?
The InChIKey is XSHQBFPBXRNTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c26-21-17-12-11-15(20-24-23-19(28-20)14-7-3-1-4-8-14)13-18(17)22(27)25(21)16-9-5-2-6-10-16/h1,3-4,7-8,11-13,16H,2,5-6,9-10H2.
What are the key properties of 2-cyclohexyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)isoindole-1,3-dione?
2-cyclohexyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)isoindole-1,3-dione has a molecular weight of 373.41 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 17360365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).