2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]propyl]-3a,4-dihydroisoindole-1,3-dione

C24H20N2O2 — CID 141229376

IUPAC2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]propyl]-3a,4-dihydroisoindole-1,3-dione
SMILESO=C1C2=CC=CCC2C(=O)N1CCCc1cccc(C#Cc2ccncc2)c1
InChIInChI=1S/C24H20N2O2/c27-23-21-8-1-2-9-22(21)24(28)26(23)16-4-7-19-5-3-6-20(17-19)11-10-18-12-14-25-15-13-18/h1-3,5-6,8,12-15,17,22H,4,7,9,16H2
InChIKeyRXCLPNRSDSSXAF-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.29
Rot. Bonds4

About 2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]propyl]-3a,4-dihydroisoindole-1,3-dione

2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]propyl]-3a,4-dihydroisoindole-1,3-dione (PubChem CID 141229376) has the molecular formula C24H20N2O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]propyl]-3a,4-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]propyl]-3a,4-dihydroisoindole-1,3-dione
PubChem CID141229376
Molecular FormulaC24H20N2O2
Molecular Weight368.44 g/mol
Exact Mass368.15
IUPAC Name2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]propyl]-3a,4-dihydroisoindole-1,3-dione
SMILESO=C1C2=CC=CCC2C(=O)N1CCCc1cccc(C#Cc2ccncc2)c1
InChIInChI=1S/C24H20N2O2/c27-23-21-8-1-2-9-22(21)24(28)26(23)16-4-7-19-5-3-6-20(17-19)11-10-18-12-14-25-15-13-18/h1-3,5-6,8,12-15,17,22H,4,7,9,16H2
InChIKeyRXCLPNRSDSSXAF-UHFFFAOYSA-N
XLogP3.29
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.29
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 2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]propyl]-3a,4-dihydroisoindole-1,3-dione?
The IUPAC name of 2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]propyl]-3a,4-dihydroisoindole-1,3-dione (CID 141229376) is 2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]propyl]-3a,4-dihydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]propyl]-3a,4-dihydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]propyl]-3a,4-dihydroisoindole-1,3-dione is O=C1C2=CC=CCC2C(=O)N1CCCc1cccc(C#Cc2ccncc2)c1.
What is the InChIKey of 2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]propyl]-3a,4-dihydroisoindole-1,3-dione?
The InChIKey is RXCLPNRSDSSXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2/c27-23-21-8-1-2-9-22(21)24(28)26(23)16-4-7-19-5-3-6-20(17-19)11-10-18-12-14-25-15-13-18/h1-3,5-6,8,12-15,17,22H,4,7,9,16H2.
What are the key properties of 2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]propyl]-3a,4-dihydroisoindole-1,3-dione?
2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]propyl]-3a,4-dihydroisoindole-1,3-dione has a molecular weight of 368.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]propyl]-3a,4-dihydroisoindole-1,3-dione is sourced from PubChem (CID 141229376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).