2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione

C20H20N2O2 — CID 127052466

IUPAC2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1Cc2ccccc2C1
InChIInChI=1S/C20H20N2O2/c23-19-17-9-3-4-10-18(17)20(24)22(19)12-6-5-11-21-13-15-7-1-2-8-16(15)14-21/h1-4,7-10H,5-6,11-14H2
InChIKeyCXXWGJNYYONTKW-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.08
Rot. Bonds5

About 2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione

2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione (PubChem CID 127052466) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
PubChem CID127052466
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1Cc2ccccc2C1
InChIInChI=1S/C20H20N2O2/c23-19-17-9-3-4-10-18(17)20(24)22(19)12-6-5-11-21-13-15-7-1-2-8-16(15)14-21/h1-4,7-10H,5-6,11-14H2
InChIKeyCXXWGJNYYONTKW-UHFFFAOYSA-N
XLogP3.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione
CID 71606440
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
2-(12-morpholin-4-yldodecyl)isoindole-1,3-dione
CID 56974133
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
2-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]propyl]isoindole-1,3-dione
CID 103734065
2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione
CID 29230770
CID 88976080
CID 88976080
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-[6-[4-(2-chlorophenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione;hydrobromide
CID 24839637

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione (CID 127052466) is 2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1Cc2ccccc2C1.
What is the InChIKey of 2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione?
The InChIKey is CXXWGJNYYONTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c23-19-17-9-3-4-10-18(17)20(24)22(19)12-6-5-11-21-13-15-7-1-2-8-16(15)14-21/h1-4,7-10H,5-6,11-14H2.
What are the key properties of 2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione?
2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione has a molecular weight of 320.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 127052466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).