(1,3-dioxoisoindol-2-yl) 2-(4-methylphenyl)acetate

C17H13NO4 — CID 20721907

IUPAC(1,3-dioxoisoindol-2-yl) 2-(4-methylphenyl)acetate
SMILESCc1ccc(CC(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO4/c1-11-6-8-12(9-7-11)10-15(19)22-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-9H,10H2,1H3
InChIKeyZFSJKORVLOZPLO-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.29
Rot. Bonds3

About (1,3-dioxoisoindol-2-yl) 2-(4-methylphenyl)acetate

(1,3-dioxoisoindol-2-yl) 2-(4-methylphenyl)acetate (PubChem CID 20721907) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 2-(4-methylphenyl)acetate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 2-(4-methylphenyl)acetate
PubChem CID20721907
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name(1,3-dioxoisoindol-2-yl) 2-(4-methylphenyl)acetate
SMILESCc1ccc(CC(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO4/c1-11-6-8-12(9-7-11)10-15(19)22-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-9H,10H2,1H3
InChIKeyZFSJKORVLOZPLO-UHFFFAOYSA-N
XLogP2.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1,3-dioxoisoindol-2-yl) 2-(4-methylphenyl)acetate 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 (1,3-dioxoisoindol-2-yl) 2-(4-methylphenyl)acetate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 2-(4-methylphenyl)acetate (CID 20721907) is (1,3-dioxoisoindol-2-yl) 2-(4-methylphenyl)acetate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 2-(4-methylphenyl)acetate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 2-(4-methylphenyl)acetate is Cc1ccc(CC(=O)ON2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 2-(4-methylphenyl)acetate?
The InChIKey is ZFSJKORVLOZPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-11-6-8-12(9-7-11)10-15(19)22-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-9H,10H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 2-(4-methylphenyl)acetate?
(1,3-dioxoisoindol-2-yl) 2-(4-methylphenyl)acetate has a molecular weight of 295.29 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 2-(4-methylphenyl)acetate is sourced from PubChem (CID 20721907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).