2-(4-decylanilino)isoindole-1,3-dione

C24H30N2O2 — CID 20696092

IUPAC2-(4-decylanilino)isoindole-1,3-dione
SMILESCCCCCCCCCCc1ccc(NN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H30N2O2/c1-2-3-4-5-6-7-8-9-12-19-15-17-20(18-16-19)25-26-23(27)21-13-10-11-14-22(21)24(26)28/h10-11,13-18,25H,2-9,12H2,1H3
InChIKeyJKVQALJIJAPECI-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.99
Rot. Bonds11

About 2-(4-decylanilino)isoindole-1,3-dione

2-(4-decylanilino)isoindole-1,3-dione (PubChem CID 20696092) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-(4-decylanilino)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-decylanilino)isoindole-1,3-dione
PubChem CID20696092
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name2-(4-decylanilino)isoindole-1,3-dione
SMILESCCCCCCCCCCc1ccc(NN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H30N2O2/c1-2-3-4-5-6-7-8-9-12-19-15-17-20(18-16-19)25-26-23(27)21-13-10-11-14-22(21)24(26)28/h10-11,13-18,25H,2-9,12H2,1H3
InChIKeyJKVQALJIJAPECI-UHFFFAOYSA-N
XLogP5.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.99
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-decylanilino)isoindole-1,3-dione?
The IUPAC name of 2-(4-decylanilino)isoindole-1,3-dione (CID 20696092) is 2-(4-decylanilino)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-decylanilino)isoindole-1,3-dione?
The canonical SMILES for 2-(4-decylanilino)isoindole-1,3-dione is CCCCCCCCCCc1ccc(NN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-decylanilino)isoindole-1,3-dione?
The InChIKey is JKVQALJIJAPECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-2-3-4-5-6-7-8-9-12-19-15-17-20(18-16-19)25-26-23(27)21-13-10-11-14-22(21)24(26)28/h10-11,13-18,25H,2-9,12H2,1H3.
What are the key properties of 2-(4-decylanilino)isoindole-1,3-dione?
2-(4-decylanilino)isoindole-1,3-dione has a molecular weight of 378.52 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decylanilino)isoindole-1,3-dione is sourced from PubChem (CID 20696092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).