2-[3-(1,3-dioxoisoindol-2-yl)-6-(2-oxocyclohexyl)hexyl]isoindole-1,3-dione

C28H28N2O5 — CID 122231017

IUPAC2-[3-(1,3-dioxoisoindol-2-yl)-6-(2-oxocyclohexyl)hexyl]isoindole-1,3-dione
SMILESO=C1CCCCC1CCCC(CCN1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H28N2O5/c31-24-15-6-1-8-18(24)9-7-10-19(30-27(34)22-13-4-5-14-23(22)28(30)35)16-17-29-25(32)20-11-2-3-12-21(20)26(29)33/h2-5,11-14,18-19H,1,6-10,15-17H2
InChIKeyYEGYCDMUAXWWEB-UHFFFAOYSA-N
MW472.54 g/mol
LogP4.27
Rot. Bonds8

About 2-[3-(1,3-dioxoisoindol-2-yl)-6-(2-oxocyclohexyl)hexyl]isoindole-1,3-dione

2-[3-(1,3-dioxoisoindol-2-yl)-6-(2-oxocyclohexyl)hexyl]isoindole-1,3-dione (PubChem CID 122231017) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[3-(1,3-dioxoisoindol-2-yl)-6-(2-oxocyclohexyl)hexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(1,3-dioxoisoindol-2-yl)-6-(2-oxocyclohexyl)hexyl]isoindole-1,3-dione
PubChem CID122231017
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name2-[3-(1,3-dioxoisoindol-2-yl)-6-(2-oxocyclohexyl)hexyl]isoindole-1,3-dione
SMILESO=C1CCCCC1CCCC(CCN1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H28N2O5/c31-24-15-6-1-8-18(24)9-7-10-19(30-27(34)22-13-4-5-14-23(22)28(30)35)16-17-29-25(32)20-11-2-3-12-21(20)26(29)33/h2-5,11-14,18-19H,1,6-10,15-17H2
InChIKeyYEGYCDMUAXWWEB-UHFFFAOYSA-N
XLogP4.27
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)-6-(2-oxocyclohexyl)hexyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)-6-(2-oxocyclohexyl)hexyl]isoindole-1,3-dione (CID 122231017) is 2-[3-(1,3-dioxoisoindol-2-yl)-6-(2-oxocyclohexyl)hexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(1,3-dioxoisoindol-2-yl)-6-(2-oxocyclohexyl)hexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(1,3-dioxoisoindol-2-yl)-6-(2-oxocyclohexyl)hexyl]isoindole-1,3-dione is O=C1CCCCC1CCCC(CCN1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-(1,3-dioxoisoindol-2-yl)-6-(2-oxocyclohexyl)hexyl]isoindole-1,3-dione?
The InChIKey is YEGYCDMUAXWWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c31-24-15-6-1-8-18(24)9-7-10-19(30-27(34)22-13-4-5-14-23(22)28(30)35)16-17-29-25(32)20-11-2-3-12-21(20)26(29)33/h2-5,11-14,18-19H,1,6-10,15-17H2.
What are the key properties of 2-[3-(1,3-dioxoisoindol-2-yl)-6-(2-oxocyclohexyl)hexyl]isoindole-1,3-dione?
2-[3-(1,3-dioxoisoindol-2-yl)-6-(2-oxocyclohexyl)hexyl]isoindole-1,3-dione has a molecular weight of 472.54 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxoisoindol-2-yl)-6-(2-oxocyclohexyl)hexyl]isoindole-1,3-dione is sourced from PubChem (CID 122231017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).