4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]-7-chloroisoindole-1,3-dione

C23H20ClN3O4 — CID 11647810

IUPAC4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]-7-chloroisoindole-1,3-dione
SMILESCC(=O)N1CCN(C(=O)c2ccc(/C=C/c3ccc(Cl)c4c3C(=O)NC4=O)cc2)CC1
InChIInChI=1S/C23H20ClN3O4/c1-14(28)26-10-12-27(13-11-26)23(31)17-6-3-15(4-7-17)2-5-16-8-9-18(24)20-19(16)21(29)25-22(20)30/h2-9H,10-13H2,1H3,(H,25,29,30)/b5-2+
InChIKeyNPKZJAGZOWTPGE-GORDUTHDSA-N
MW437.88 g/mol
LogP2.70
Rot. Bonds3

About 4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]-7-chloroisoindole-1,3-dione

4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]-7-chloroisoindole-1,3-dione (PubChem CID 11647810) has the molecular formula C23H20ClN3O4 and a molecular weight of 437.88 g/mol. Its IUPAC name is 4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]-7-chloroisoindole-1,3-dione.

Molecular Properties

Compound Name4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]-7-chloroisoindole-1,3-dione
PubChem CID11647810
Molecular FormulaC23H20ClN3O4
Molecular Weight437.88 g/mol
Exact Mass437.11
IUPAC Name4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]-7-chloroisoindole-1,3-dione
SMILESCC(=O)N1CCN(C(=O)c2ccc(/C=C/c3ccc(Cl)c4c3C(=O)NC4=O)cc2)CC1
InChIInChI=1S/C23H20ClN3O4/c1-14(28)26-10-12-27(13-11-26)23(31)17-6-3-15(4-7-17)2-5-16-8-9-18(24)20-19(16)21(29)25-22(20)30/h2-9H,10-13H2,1H3,(H,25,29,30)/b5-2+
InChIKeyNPKZJAGZOWTPGE-GORDUTHDSA-N
XLogP2.70
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]isoindole-1,3-dione
CID 11661345
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392
3-hydroxy-7-[(E)-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-2,3-dihydroisoindol-1-one
CID 11574391
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 110495911
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 46413225
1-[4-(4-bromobenzoyl)piperazin-1-yl]ethanone
CID 23145474
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethanone
CID 78783485
(E)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 33135242
1-[4-[4-[(E)-2-[3-chloro-5-(2-methyl-1-pyridin-3-ylprop-1-enyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone
CID 121481870
[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36505256
4-(4-acetylpiperazine-1-carbonyl)-N-(2-chlorophenyl)benzamide
CID 109046496

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]-7-chloroisoindole-1,3-dione?
The IUPAC name of 4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]-7-chloroisoindole-1,3-dione (CID 11647810) is 4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]-7-chloroisoindole-1,3-dione.
What is the SMILES notation for 4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]-7-chloroisoindole-1,3-dione?
The canonical SMILES for 4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]-7-chloroisoindole-1,3-dione is CC(=O)N1CCN(C(=O)c2ccc(/C=C/c3ccc(Cl)c4c3C(=O)NC4=O)cc2)CC1.
What is the InChIKey of 4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]-7-chloroisoindole-1,3-dione?
The InChIKey is NPKZJAGZOWTPGE-GORDUTHDSA-N. The full InChI is InChI=1S/C23H20ClN3O4/c1-14(28)26-10-12-27(13-11-26)23(31)17-6-3-15(4-7-17)2-5-16-8-9-18(24)20-19(16)21(29)25-22(20)30/h2-9H,10-13H2,1H3,(H,25,29,30)/b5-2+.
What are the key properties of 4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]-7-chloroisoindole-1,3-dione?
4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]-7-chloroisoindole-1,3-dione has a molecular weight of 437.88 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]-7-chloroisoindole-1,3-dione is sourced from PubChem (CID 11647810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).