5-(2-phenylethynyl)-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione

C23H16N2O2 — CID 53322457

IUPAC5-(2-phenylethynyl)-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(C#Cc3ccccc3)cc2C(=O)N1CCc1ccncc1
InChIInChI=1S/C23H16N2O2/c26-22-20-9-8-19(7-6-17-4-2-1-3-5-17)16-21(20)23(27)25(22)15-12-18-10-13-24-14-11-18/h1-5,8-11,13-14,16H,12,15H2
InChIKeyMPPHAVDCUHKXJP-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.32
Rot. Bonds3

About 5-(2-phenylethynyl)-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione

5-(2-phenylethynyl)-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione (PubChem CID 53322457) has the molecular formula C23H16N2O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is 5-(2-phenylethynyl)-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(2-phenylethynyl)-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione
PubChem CID53322457
Molecular FormulaC23H16N2O2
Molecular Weight352.39 g/mol
Exact Mass352.12
IUPAC Name5-(2-phenylethynyl)-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(C#Cc3ccccc3)cc2C(=O)N1CCc1ccncc1
InChIInChI=1S/C23H16N2O2/c26-22-20-9-8-19(7-6-17-4-2-1-3-5-17)16-21(20)23(27)25(22)15-12-18-10-13-24-14-11-18/h1-5,8-11,13-14,16H,12,15H2
InChIKeyMPPHAVDCUHKXJP-UHFFFAOYSA-N
XLogP3.32
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethynyl)-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione?
The IUPAC name of 5-(2-phenylethynyl)-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione (CID 53322457) is 5-(2-phenylethynyl)-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(2-phenylethynyl)-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione?
The canonical SMILES for 5-(2-phenylethynyl)-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione is O=C1c2ccc(C#Cc3ccccc3)cc2C(=O)N1CCc1ccncc1.
What is the InChIKey of 5-(2-phenylethynyl)-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione?
The InChIKey is MPPHAVDCUHKXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2/c26-22-20-9-8-19(7-6-17-4-2-1-3-5-17)16-21(20)23(27)25(22)15-12-18-10-13-24-14-11-18/h1-5,8-11,13-14,16H,12,15H2.
What are the key properties of 5-(2-phenylethynyl)-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione?
5-(2-phenylethynyl)-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione has a molecular weight of 352.39 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethynyl)-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione is sourced from PubChem (CID 53322457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).