5-[2-(4-fluorophenyl)ethynyl]isoindole-1,3-dione

C16H8FNO2 — CID 53325301

IUPAC5-[2-(4-fluorophenyl)ethynyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(C#Cc3ccc(F)cc3)ccc21
InChIInChI=1S/C16H8FNO2/c17-12-6-3-10(4-7-12)1-2-11-5-8-13-14(9-11)16(20)18-15(13)19/h3-9H,(H,18,19,20)
InChIKeyVLJOFHKOHGIVRZ-UHFFFAOYSA-N
MW265.24 g/mol
LogP2.11
Rot. Bonds

About 5-[2-(4-fluorophenyl)ethynyl]isoindole-1,3-dione

5-[2-(4-fluorophenyl)ethynyl]isoindole-1,3-dione (PubChem CID 53325301) has the molecular formula C16H8FNO2 and a molecular weight of 265.24 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)ethynyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)ethynyl]isoindole-1,3-dione
PubChem CID53325301
Molecular FormulaC16H8FNO2
Molecular Weight265.24 g/mol
Exact Mass265.05
IUPAC Name5-[2-(4-fluorophenyl)ethynyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(C#Cc3ccc(F)cc3)ccc21
InChIInChI=1S/C16H8FNO2/c17-12-6-3-10(4-7-12)1-2-11-5-8-13-14(9-11)16(20)18-15(13)19/h3-9H,(H,18,19,20)
InChIKeyVLJOFHKOHGIVRZ-UHFFFAOYSA-N
XLogP2.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[2-(4-fluorophenyl)ethynyl]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 5-[2-(4-fluorophenyl)ethynyl]isoindole-1,3-dione?
The IUPAC name of 5-[2-(4-fluorophenyl)ethynyl]isoindole-1,3-dione (CID 53325301) is 5-[2-(4-fluorophenyl)ethynyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[2-(4-fluorophenyl)ethynyl]isoindole-1,3-dione?
The canonical SMILES for 5-[2-(4-fluorophenyl)ethynyl]isoindole-1,3-dione is O=C1NC(=O)c2cc(C#Cc3ccc(F)cc3)ccc21.
What is the InChIKey of 5-[2-(4-fluorophenyl)ethynyl]isoindole-1,3-dione?
The InChIKey is VLJOFHKOHGIVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8FNO2/c17-12-6-3-10(4-7-12)1-2-11-5-8-13-14(9-11)16(20)18-15(13)19/h3-9H,(H,18,19,20).
What are the key properties of 5-[2-(4-fluorophenyl)ethynyl]isoindole-1,3-dione?
5-[2-(4-fluorophenyl)ethynyl]isoindole-1,3-dione has a molecular weight of 265.24 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)ethynyl]isoindole-1,3-dione is sourced from PubChem (CID 53325301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).