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

C22H21Cl2N3O2 — CID 11774742

IUPAC2-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C22H21Cl2N3O2/c23-18-8-5-9-19(20(18)24)26-14-12-25(13-15-26)10-3-4-11-27-21(28)16-6-1-2-7-17(16)22(27)29/h1-9H,10-15H2/b4-3+
InChIKeyRIGASXCUNUSOMO-ONEGZZNKSA-N
MW430.34 g/mol
LogP3.97
Rot. Bonds5

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

2-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione (PubChem CID 11774742) has the molecular formula C22H21Cl2N3O2 and a molecular weight of 430.34 g/mol. Its IUPAC name is 2-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione
PubChem CID11774742
Molecular FormulaC22H21Cl2N3O2
Molecular Weight430.34 g/mol
Exact Mass429.10
IUPAC Name2-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C22H21Cl2N3O2/c23-18-8-5-9-19(20(18)24)26-14-12-25(13-15-26)10-3-4-11-27-21(28)16-6-1-2-7-17(16)22(27)29/h1-9H,10-15H2/b4-3+
InChIKeyRIGASXCUNUSOMO-ONEGZZNKSA-N
XLogP3.97
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 53.97
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-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione (CID 11774742) is 2-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 2-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione?
The InChIKey is RIGASXCUNUSOMO-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2/c23-18-8-5-9-19(20(18)24)26-14-12-25(13-15-26)10-3-4-11-27-21(28)16-6-1-2-7-17(16)22(27)29/h1-9H,10-15H2/b4-3+.
What are the key properties of 2-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione?
2-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione has a molecular weight of 430.34 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 11774742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).