2-methylpropyl 4-(1,3-dioxoisoindol-2-yl)benzoate

C19H17NO4 — CID 765457

IUPAC2-methylpropyl 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCC(C)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H17NO4/c1-12(2)11-24-19(23)13-7-9-14(10-8-13)20-17(21)15-5-3-4-6-16(15)18(20)22/h3-10,12H,11H2,1-2H3
InChIKeyXRGZXTUOCKLJSY-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.30
Rot. Bonds4

About 2-methylpropyl 4-(1,3-dioxoisoindol-2-yl)benzoate

2-methylpropyl 4-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 765457) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-methylpropyl 4-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID765457
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name2-methylpropyl 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCC(C)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H17NO4/c1-12(2)11-24-19(23)13-7-9-14(10-8-13)20-17(21)15-5-3-4-6-16(15)18(20)22/h3-10,12H,11H2,1-2H3
InChIKeyXRGZXTUOCKLJSY-UHFFFAOYSA-N
XLogP3.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 4-(1,3-dioxoisoindol-2-yl)benzoate 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 4-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of 2-methylpropyl 4-(1,3-dioxoisoindol-2-yl)benzoate (CID 765457) is 2-methylpropyl 4-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for 2-methylpropyl 4-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for 2-methylpropyl 4-(1,3-dioxoisoindol-2-yl)benzoate is CC(C)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-methylpropyl 4-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is XRGZXTUOCKLJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-12(2)11-24-19(23)13-7-9-14(10-8-13)20-17(21)15-5-3-4-6-16(15)18(20)22/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-methylpropyl 4-(1,3-dioxoisoindol-2-yl)benzoate?
2-methylpropyl 4-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 323.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 765457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).