2-[(E)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]but-2-enyl]isoindole-1,3-dione

C23H24ClN3O2 — CID 127029405

IUPAC2-[(E)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]but-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C/C=C/CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H24ClN3O2/c24-19-9-7-18(8-10-19)17-26-15-13-25(14-16-26)11-3-4-12-27-22(28)20-5-1-2-6-21(20)23(27)29/h1-10H,11-17H2/b4-3+
InChIKeyMOZBKXJLXUHBIN-ONEGZZNKSA-N
MW409.92 g/mol
LogP3.31
Rot. Bonds6

About 2-[(E)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]but-2-enyl]isoindole-1,3-dione

2-[(E)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]but-2-enyl]isoindole-1,3-dione (PubChem CID 127029405) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 2-[(E)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]but-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]but-2-enyl]isoindole-1,3-dione
PubChem CID127029405
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name2-[(E)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]but-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C/C=C/CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H24ClN3O2/c24-19-9-7-18(8-10-19)17-26-15-13-25(14-16-26)11-3-4-12-27-22(28)20-5-1-2-6-21(20)23(27)29/h1-10H,11-17H2/b4-3+
InChIKeyMOZBKXJLXUHBIN-ONEGZZNKSA-N
XLogP3.31
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]but-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]but-2-enyl]isoindole-1,3-dione (CID 127029405) is 2-[(E)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]but-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]but-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]but-2-enyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C/C=C/CN1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[(E)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]but-2-enyl]isoindole-1,3-dione?
The InChIKey is MOZBKXJLXUHBIN-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c24-19-9-7-18(8-10-19)17-26-15-13-25(14-16-26)11-3-4-12-27-22(28)20-5-1-2-6-21(20)23(27)29/h1-10H,11-17H2/b4-3+.
What are the key properties of 2-[(E)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]but-2-enyl]isoindole-1,3-dione?
2-[(E)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]but-2-enyl]isoindole-1,3-dione has a molecular weight of 409.92 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]but-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 127029405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).