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

C23H21N3O4 — CID 11661345

IUPAC4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]isoindole-1,3-dione
SMILESCC(=O)N1CCN(C(=O)c2ccc(/C=C/c3cccc4c3C(=O)NC4=O)cc2)CC1
InChIInChI=1S/C23H21N3O4/c1-15(27)25-11-13-26(14-12-25)23(30)18-9-6-16(7-10-18)5-8-17-3-2-4-19-20(17)22(29)24-21(19)28/h2-10H,11-14H2,1H3,(H,24,28,29)/b8-5+
InChIKeyGWCWVHRJNDLHED-VMPITWQZSA-N
MW403.44 g/mol
LogP2.04
Rot. Bonds3

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

4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]isoindole-1,3-dione (PubChem CID 11661345) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]isoindole-1,3-dione
PubChem CID11661345
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]isoindole-1,3-dione
SMILESCC(=O)N1CCN(C(=O)c2ccc(/C=C/c3cccc4c3C(=O)NC4=O)cc2)CC1
InChIInChI=1S/C23H21N3O4/c1-15(27)25-11-13-26(14-12-25)23(30)18-9-6-16(7-10-18)5-8-17-3-2-4-19-20(17)22(29)24-21(19)28/h2-10H,11-14H2,1H3,(H,24,28,29)/b8-5+
InChIKeyGWCWVHRJNDLHED-VMPITWQZSA-N
XLogP2.04
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.04
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]-7-chloroisoindole-1,3-dione
CID 11647810
3-hydroxy-7-[(E)-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-2,3-dihydroisoindol-1-one
CID 11574391
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
1-[4-(4-bromobenzoyl)piperazin-1-yl]ethanone
CID 23145474
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
4-amino-5-[3-(piperidine-1-carbonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329684
1-[4-(3-phenylbenzoyl)piperazin-1-yl]ethanone
CID 110755413
4-amino-5-[4-(4-benzoylpiperazin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328735
[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 67089837
1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone
CID 103706279
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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]isoindole-1,3-dione?
The IUPAC name of 4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]isoindole-1,3-dione (CID 11661345) is 4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]isoindole-1,3-dione?
The canonical SMILES for 4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]isoindole-1,3-dione is CC(=O)N1CCN(C(=O)c2ccc(/C=C/c3cccc4c3C(=O)NC4=O)cc2)CC1.
What is the InChIKey of 4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]isoindole-1,3-dione?
The InChIKey is GWCWVHRJNDLHED-VMPITWQZSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-15(27)25-11-13-26(14-12-25)23(30)18-9-6-16(7-10-18)5-8-17-3-2-4-19-20(17)22(29)24-21(19)28/h2-10H,11-14H2,1H3,(H,24,28,29)/b8-5+.
What are the key properties of 4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]isoindole-1,3-dione?
4-[(E)-2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]ethenyl]isoindole-1,3-dione has a molecular weight of 403.44 g/mol, XLogP of 2.04, 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]isoindole-1,3-dione is sourced from PubChem (CID 11661345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).