2-[(E)-6-(benzimidazol-1-yl)hex-4-enyl]isoindole-1,3-dione

C21H19N3O2 — CID 102362352

IUPAC2-[(E)-6-(benzimidazol-1-yl)hex-4-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC/C=C/Cn1cnc2ccccc21
InChIInChI=1S/C21H19N3O2/c25-20-16-9-3-4-10-17(16)21(26)24(20)14-8-2-1-7-13-23-15-22-18-11-5-6-12-19(18)23/h1,3-7,9-12,15H,2,8,13-14H2/b7-1+
InChIKeyCAEWWOYGGBQXFY-LREOWRDNSA-N
MW345.40 g/mol
LogP3.67
Rot. Bonds6

About 2-[(E)-6-(benzimidazol-1-yl)hex-4-enyl]isoindole-1,3-dione

2-[(E)-6-(benzimidazol-1-yl)hex-4-enyl]isoindole-1,3-dione (PubChem CID 102362352) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[(E)-6-(benzimidazol-1-yl)hex-4-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-6-(benzimidazol-1-yl)hex-4-enyl]isoindole-1,3-dione
PubChem CID102362352
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name2-[(E)-6-(benzimidazol-1-yl)hex-4-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC/C=C/Cn1cnc2ccccc21
InChIInChI=1S/C21H19N3O2/c25-20-16-9-3-4-10-17(16)21(26)24(20)14-8-2-1-7-13-23-15-22-18-11-5-6-12-19(18)23/h1,3-7,9-12,15H,2,8,13-14H2/b7-1+
InChIKeyCAEWWOYGGBQXFY-LREOWRDNSA-N
XLogP3.67
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione
CID 142691970
2-(3-imidazo[4,5-c]quinolin-1-ylpropyl)isoindole-1,3-dione
CID 90160720
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
1-[(E)-pent-3-enyl]benzimidazole
CID 135077117
2-[(E)-5-(3,5-dimethylpyrazol-1-yl)pent-4-enyl]isoindole-1,3-dione
CID 102593459
4-(1,3-dioxoisoindol-2-yl)butanal;ethane
CID 145335589
2-[3-(4,5-dichloroimidazol-1-yl)propyl]isoindole-1,3-dione
CID 2779187
2-[(E)-6-(2-amino-4,6-dichloropyrimidin-5-yl)hex-4-enyl]isoindole-1,3-dione
CID 175762428
2-[2-(benzimidazol-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 4630017
1-[2-[2-(benzimidazol-1-yl)ethoxy]ethyl]benzimidazole
CID 5190432
2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione
CID 70480156
(Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid
CID 67946768

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-6-(benzimidazol-1-yl)hex-4-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-6-(benzimidazol-1-yl)hex-4-enyl]isoindole-1,3-dione (CID 102362352) is 2-[(E)-6-(benzimidazol-1-yl)hex-4-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-6-(benzimidazol-1-yl)hex-4-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-6-(benzimidazol-1-yl)hex-4-enyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCC/C=C/Cn1cnc2ccccc21.
What is the InChIKey of 2-[(E)-6-(benzimidazol-1-yl)hex-4-enyl]isoindole-1,3-dione?
The InChIKey is CAEWWOYGGBQXFY-LREOWRDNSA-N. The full InChI is InChI=1S/C21H19N3O2/c25-20-16-9-3-4-10-17(16)21(26)24(20)14-8-2-1-7-13-23-15-22-18-11-5-6-12-19(18)23/h1,3-7,9-12,15H,2,8,13-14H2/b7-1+.
What are the key properties of 2-[(E)-6-(benzimidazol-1-yl)hex-4-enyl]isoindole-1,3-dione?
2-[(E)-6-(benzimidazol-1-yl)hex-4-enyl]isoindole-1,3-dione has a molecular weight of 345.40 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-6-(benzimidazol-1-yl)hex-4-enyl]isoindole-1,3-dione is sourced from PubChem (CID 102362352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).