2-[4-oxo-4-(3-phenylpyrrolidin-1-yl)butyl]isoindole-1,3-dione

C22H22N2O3 — CID 662741

IUPAC2-[4-oxo-4-(3-phenylpyrrolidin-1-yl)butyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2)C1
InChIInChI=1S/C22H22N2O3/c25-20(23-14-12-17(15-23)16-7-2-1-3-8-16)11-6-13-24-21(26)18-9-4-5-10-19(18)22(24)27/h1-5,7-10,17H,6,11-15H2
InChIKeyQRJCJCDZRZNMCJ-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.08
Rot. Bonds5

About 2-[4-oxo-4-(3-phenylpyrrolidin-1-yl)butyl]isoindole-1,3-dione

2-[4-oxo-4-(3-phenylpyrrolidin-1-yl)butyl]isoindole-1,3-dione (PubChem CID 662741) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[4-oxo-4-(3-phenylpyrrolidin-1-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-oxo-4-(3-phenylpyrrolidin-1-yl)butyl]isoindole-1,3-dione
PubChem CID662741
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name2-[4-oxo-4-(3-phenylpyrrolidin-1-yl)butyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2)C1
InChIInChI=1S/C22H22N2O3/c25-20(23-14-12-17(15-23)16-7-2-1-3-8-16)11-6-13-24-21(26)18-9-4-5-10-19(18)22(24)27/h1-5,7-10,17H,6,11-15H2
InChIKeyQRJCJCDZRZNMCJ-UHFFFAOYSA-N
XLogP3.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-oxo-4-(3-phenylpyrrolidin-1-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-oxo-4-(3-phenylpyrrolidin-1-yl)butyl]isoindole-1,3-dione (CID 662741) is 2-[4-oxo-4-(3-phenylpyrrolidin-1-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-oxo-4-(3-phenylpyrrolidin-1-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-oxo-4-(3-phenylpyrrolidin-1-yl)butyl]isoindole-1,3-dione is O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2)C1.
What is the InChIKey of 2-[4-oxo-4-(3-phenylpyrrolidin-1-yl)butyl]isoindole-1,3-dione?
The InChIKey is QRJCJCDZRZNMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c25-20(23-14-12-17(15-23)16-7-2-1-3-8-16)11-6-13-24-21(26)18-9-4-5-10-19(18)22(24)27/h1-5,7-10,17H,6,11-15H2.
What are the key properties of 2-[4-oxo-4-(3-phenylpyrrolidin-1-yl)butyl]isoindole-1,3-dione?
2-[4-oxo-4-(3-phenylpyrrolidin-1-yl)butyl]isoindole-1,3-dione has a molecular weight of 362.43 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-(3-phenylpyrrolidin-1-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 662741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).