2-methylpropyl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C21H21NO4 — CID 983721

IUPAC2-methylpropyl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)OCC(C)C)cc3C2=O)cc1C
InChIInChI=1S/C21H21NO4/c1-12(2)11-26-21(25)15-6-8-17-18(10-15)20(24)22(19(17)23)16-7-5-13(3)14(4)9-16/h5-10,12H,11H2,1-4H3
InChIKeyIHKWWDDWSUKNNH-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.92
Rot. Bonds4

About 2-methylpropyl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

2-methylpropyl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 983721) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-methylpropyl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID983721
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name2-methylpropyl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)OCC(C)C)cc3C2=O)cc1C
InChIInChI=1S/C21H21NO4/c1-12(2)11-26-21(25)15-6-8-17-18(10-15)20(24)22(19(17)23)16-7-5-13(3)14(4)9-16/h5-10,12H,11H2,1-4H3
InChIKeyIHKWWDDWSUKNNH-UHFFFAOYSA-N
XLogP3.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-methylpropyl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 983721) is 2-methylpropyl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-methylpropyl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(N2C(=O)c3ccc(C(=O)OCC(C)C)cc3C2=O)cc1C.
What is the InChIKey of 2-methylpropyl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is IHKWWDDWSUKNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-12(2)11-26-21(25)15-6-8-17-18(10-15)20(24)22(19(17)23)16-7-5-13(3)14(4)9-16/h5-10,12H,11H2,1-4H3.
What are the key properties of 2-methylpropyl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
2-methylpropyl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 983721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).