3-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

C26H19FN2O3 — CID 70145402

IUPAC3-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
SMILESN#Cc1cc2c(cc1-c1ccc(F)cc1)COC2CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H19FN2O3/c27-19-9-7-16(8-10-19)22-13-18-15-32-24(23(18)12-17(22)14-28)6-3-11-29-25(30)20-4-1-2-5-21(20)26(29)31/h1-2,4-5,7-10,12-13,24H,3,6,11,15H2
InChIKeyLBMBYEJILXEFOJ-UHFFFAOYSA-N
MW426.45 g/mol
LogP5.01
Rot. Bonds5

About 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

3-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile (PubChem CID 70145402) has the molecular formula C26H19FN2O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name3-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
PubChem CID70145402
Molecular FormulaC26H19FN2O3
Molecular Weight426.45 g/mol
Exact Mass426.14
IUPAC Name3-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
SMILESN#Cc1cc2c(cc1-c1ccc(F)cc1)COC2CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H19FN2O3/c27-19-9-7-16(8-10-19)22-13-18-15-32-24(23(18)12-17(22)14-28)6-3-11-29-25(30)20-4-1-2-5-21(20)26(29)31/h1-2,4-5,7-10,12-13,24H,3,6,11,15H2
InChIKeyLBMBYEJILXEFOJ-UHFFFAOYSA-N
XLogP5.01
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.45
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile?
The IUPAC name of 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile (CID 70145402) is 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile?
The canonical SMILES for 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile is N#Cc1cc2c(cc1-c1ccc(F)cc1)COC2CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile?
The InChIKey is LBMBYEJILXEFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN2O3/c27-19-9-7-16(8-10-19)22-13-18-15-32-24(23(18)12-17(22)14-28)6-3-11-29-25(30)20-4-1-2-5-21(20)26(29)31/h1-2,4-5,7-10,12-13,24H,3,6,11,15H2.
What are the key properties of 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile?
3-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile has a molecular weight of 426.45 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 70145402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).