2-[(6-but-2-ynoxy-1-benzofuran-2-yl)methyl]isoindole-1,3-dione

C21H15NO4 — CID 68716603

IUPAC2-[(6-but-2-ynoxy-1-benzofuran-2-yl)methyl]isoindole-1,3-dione
SMILESCC#CCOc1ccc2cc(CN3C(=O)c4ccccc4C3=O)oc2c1
InChIInChI=1S/C21H15NO4/c1-2-3-10-25-15-9-8-14-11-16(26-19(14)12-15)13-22-20(23)17-6-4-5-7-18(17)21(22)24/h4-9,11-12H,10,13H2,1H3
InChIKeyWZKGYNCMFHJPAI-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.63
Rot. Bonds4

About 2-[(6-but-2-ynoxy-1-benzofuran-2-yl)methyl]isoindole-1,3-dione

2-[(6-but-2-ynoxy-1-benzofuran-2-yl)methyl]isoindole-1,3-dione (PubChem CID 68716603) has the molecular formula C21H15NO4 and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-[(6-but-2-ynoxy-1-benzofuran-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(6-but-2-ynoxy-1-benzofuran-2-yl)methyl]isoindole-1,3-dione
PubChem CID68716603
Molecular FormulaC21H15NO4
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Name2-[(6-but-2-ynoxy-1-benzofuran-2-yl)methyl]isoindole-1,3-dione
SMILESCC#CCOc1ccc2cc(CN3C(=O)c4ccccc4C3=O)oc2c1
InChIInChI=1S/C21H15NO4/c1-2-3-10-25-15-9-8-14-11-16(26-19(14)12-15)13-22-20(23)17-6-4-5-7-18(17)21(22)24/h4-9,11-12H,10,13H2,1H3
InChIKeyWZKGYNCMFHJPAI-UHFFFAOYSA-N
XLogP3.63
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(6-but-2-ynoxy-1-benzofuran-2-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(6-but-2-ynoxy-1-benzofuran-2-yl)methyl]isoindole-1,3-dione (CID 68716603) is 2-[(6-but-2-ynoxy-1-benzofuran-2-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(6-but-2-ynoxy-1-benzofuran-2-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(6-but-2-ynoxy-1-benzofuran-2-yl)methyl]isoindole-1,3-dione is CC#CCOc1ccc2cc(CN3C(=O)c4ccccc4C3=O)oc2c1.
What is the InChIKey of 2-[(6-but-2-ynoxy-1-benzofuran-2-yl)methyl]isoindole-1,3-dione?
The InChIKey is WZKGYNCMFHJPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4/c1-2-3-10-25-15-9-8-14-11-16(26-19(14)12-15)13-22-20(23)17-6-4-5-7-18(17)21(22)24/h4-9,11-12H,10,13H2,1H3.
What are the key properties of 2-[(6-but-2-ynoxy-1-benzofuran-2-yl)methyl]isoindole-1,3-dione?
2-[(6-but-2-ynoxy-1-benzofuran-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 345.35 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-but-2-ynoxy-1-benzofuran-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 68716603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).