4-iodo-2-(2-phenylethyl)isoindole-1,3-dione

C16H12INO2 — CID 79785519

IUPAC4-iodo-2-(2-phenylethyl)isoindole-1,3-dione
SMILESO=C1c2cccc(I)c2C(=O)N1CCc1ccccc1
InChIInChI=1S/C16H12INO2/c17-13-8-4-7-12-14(13)16(20)18(15(12)19)10-9-11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeyUXCGORLGFWKKIE-UHFFFAOYSA-N
MW377.18 g/mol
LogP3.13
Rot. Bonds3

About 4-iodo-2-(2-phenylethyl)isoindole-1,3-dione

4-iodo-2-(2-phenylethyl)isoindole-1,3-dione (PubChem CID 79785519) has the molecular formula C16H12INO2 and a molecular weight of 377.18 g/mol. Its IUPAC name is 4-iodo-2-(2-phenylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-iodo-2-(2-phenylethyl)isoindole-1,3-dione
PubChem CID79785519
Molecular FormulaC16H12INO2
Molecular Weight377.18 g/mol
Exact Mass376.99
IUPAC Name4-iodo-2-(2-phenylethyl)isoindole-1,3-dione
SMILESO=C1c2cccc(I)c2C(=O)N1CCc1ccccc1
InChIInChI=1S/C16H12INO2/c17-13-8-4-7-12-14(13)16(20)18(15(12)19)10-9-11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeyUXCGORLGFWKKIE-UHFFFAOYSA-N
XLogP3.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-iodo-2-(2-phenylethyl)isoindole-1,3-dione 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 4-iodo-2-(2-phenylethyl)isoindole-1,3-dione?
The IUPAC name of 4-iodo-2-(2-phenylethyl)isoindole-1,3-dione (CID 79785519) is 4-iodo-2-(2-phenylethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-iodo-2-(2-phenylethyl)isoindole-1,3-dione?
The canonical SMILES for 4-iodo-2-(2-phenylethyl)isoindole-1,3-dione is O=C1c2cccc(I)c2C(=O)N1CCc1ccccc1.
What is the InChIKey of 4-iodo-2-(2-phenylethyl)isoindole-1,3-dione?
The InChIKey is UXCGORLGFWKKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12INO2/c17-13-8-4-7-12-14(13)16(20)18(15(12)19)10-9-11-5-2-1-3-6-11/h1-8H,9-10H2.
What are the key properties of 4-iodo-2-(2-phenylethyl)isoindole-1,3-dione?
4-iodo-2-(2-phenylethyl)isoindole-1,3-dione has a molecular weight of 377.18 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-(2-phenylethyl)isoindole-1,3-dione is sourced from PubChem (CID 79785519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).