2-[[5-fluoro-7-(2-methylphenyl)-1-benzofuran-2-yl]methyl]isoindole-1,3-dione

C24H16FNO3 — CID 69221408

IUPAC2-[[5-fluoro-7-(2-methylphenyl)-1-benzofuran-2-yl]methyl]isoindole-1,3-dione
SMILESCc1ccccc1-c1cc(F)cc2cc(CN3C(=O)c4ccccc4C3=O)oc12
InChIInChI=1S/C24H16FNO3/c1-14-6-2-3-7-18(14)21-12-16(25)10-15-11-17(29-22(15)21)13-26-23(27)19-8-4-5-9-20(19)24(26)28/h2-12H,13H2,1H3
InChIKeyLJUMNRJVRRNOLC-UHFFFAOYSA-N
MW385.39 g/mol
LogP5.34
Rot. Bonds3

About 2-[[5-fluoro-7-(2-methylphenyl)-1-benzofuran-2-yl]methyl]isoindole-1,3-dione

2-[[5-fluoro-7-(2-methylphenyl)-1-benzofuran-2-yl]methyl]isoindole-1,3-dione (PubChem CID 69221408) has the molecular formula C24H16FNO3 and a molecular weight of 385.39 g/mol. Its IUPAC name is 2-[[5-fluoro-7-(2-methylphenyl)-1-benzofuran-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-fluoro-7-(2-methylphenyl)-1-benzofuran-2-yl]methyl]isoindole-1,3-dione
PubChem CID69221408
Molecular FormulaC24H16FNO3
Molecular Weight385.39 g/mol
Exact Mass385.11
IUPAC Name2-[[5-fluoro-7-(2-methylphenyl)-1-benzofuran-2-yl]methyl]isoindole-1,3-dione
SMILESCc1ccccc1-c1cc(F)cc2cc(CN3C(=O)c4ccccc4C3=O)oc12
InChIInChI=1S/C24H16FNO3/c1-14-6-2-3-7-18(14)21-12-16(25)10-15-11-17(29-22(15)21)13-26-23(27)19-8-4-5-9-20(19)24(26)28/h2-12H,13H2,1H3
InChIKeyLJUMNRJVRRNOLC-UHFFFAOYSA-N
XLogP5.34
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.39
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-7-(2-methylphenyl)-1-benzofuran-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-fluoro-7-(2-methylphenyl)-1-benzofuran-2-yl]methyl]isoindole-1,3-dione (CID 69221408) is 2-[[5-fluoro-7-(2-methylphenyl)-1-benzofuran-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-fluoro-7-(2-methylphenyl)-1-benzofuran-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-fluoro-7-(2-methylphenyl)-1-benzofuran-2-yl]methyl]isoindole-1,3-dione is Cc1ccccc1-c1cc(F)cc2cc(CN3C(=O)c4ccccc4C3=O)oc12.
What is the InChIKey of 2-[[5-fluoro-7-(2-methylphenyl)-1-benzofuran-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is LJUMNRJVRRNOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FNO3/c1-14-6-2-3-7-18(14)21-12-16(25)10-15-11-17(29-22(15)21)13-26-23(27)19-8-4-5-9-20(19)24(26)28/h2-12H,13H2,1H3.
What are the key properties of 2-[[5-fluoro-7-(2-methylphenyl)-1-benzofuran-2-yl]methyl]isoindole-1,3-dione?
2-[[5-fluoro-7-(2-methylphenyl)-1-benzofuran-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 385.39 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-7-(2-methylphenyl)-1-benzofuran-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 69221408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).