2-(3,5-dimethoxyphenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one

C24H30N2O3 — CID 102105095

IUPAC2-(3,5-dimethoxyphenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one
SMILESCOc1cc(OC)cc(N2C(=O)c3ccccc3/C2=N\C(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C24H30N2O3/c1-23(2,3)15-24(4,5)25-21-19-10-8-9-11-20(19)22(27)26(21)16-12-17(28-6)14-18(13-16)29-7/h8-14H,15H2,1-7H3/b25-21+
InChIKeyIHMUDYHQXGIFMA-NJNXFGOHSA-N
MW394.52 g/mol
LogP5.33
Rot. Bonds5

About 2-(3,5-dimethoxyphenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one

2-(3,5-dimethoxyphenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one (PubChem CID 102105095) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one
PubChem CID102105095
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name2-(3,5-dimethoxyphenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one
SMILESCOc1cc(OC)cc(N2C(=O)c3ccccc3/C2=N\C(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C24H30N2O3/c1-23(2,3)15-24(4,5)25-21-19-10-8-9-11-20(19)22(27)26(21)16-12-17(28-6)14-18(13-16)29-7/h8-14H,15H2,1-7H3/b25-21+
InChIKeyIHMUDYHQXGIFMA-NJNXFGOHSA-N
XLogP5.33
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one (CID 102105095) is 2-(3,5-dimethoxyphenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one is COc1cc(OC)cc(N2C(=O)c3ccccc3/C2=N\C(C)(C)CC(C)(C)C)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one?
The InChIKey is IHMUDYHQXGIFMA-NJNXFGOHSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-23(2,3)15-24(4,5)25-21-19-10-8-9-11-20(19)22(27)26(21)16-12-17(28-6)14-18(13-16)29-7/h8-14H,15H2,1-7H3/b25-21+.
What are the key properties of 2-(3,5-dimethoxyphenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one?
2-(3,5-dimethoxyphenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one has a molecular weight of 394.52 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-3-(2,4,4-trimethylpentan-2-ylimino)isoindol-1-one is sourced from PubChem (CID 102105095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).