2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione

C17H12FNO2 — CID 23047146

IUPAC2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C/C=C/c1ccc(F)cc1
InChIInChI=1S/C17H12FNO2/c18-13-9-7-12(8-10-13)4-3-11-19-16(20)14-5-1-2-6-15(14)17(19)21/h1-10H,11H2/b4-3+
InChIKeyXWILYPRXHSOTNL-ONEGZZNKSA-N
MW281.29 g/mol
LogP3.14
Rot. Bonds3

About 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione

2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione (PubChem CID 23047146) has the molecular formula C17H12FNO2 and a molecular weight of 281.29 g/mol. Its IUPAC name is 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione
PubChem CID23047146
Molecular FormulaC17H12FNO2
Molecular Weight281.29 g/mol
Exact Mass281.09
IUPAC Name2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C/C=C/c1ccc(F)cc1
InChIInChI=1S/C17H12FNO2/c18-13-9-7-12(8-10-13)4-3-11-19-16(20)14-5-1-2-6-15(14)17(19)21/h1-10H,11H2/b4-3+
InChIKeyXWILYPRXHSOTNL-ONEGZZNKSA-N
XLogP3.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione (CID 23047146) is 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C/C=C/c1ccc(F)cc1.
What is the InChIKey of 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione?
The InChIKey is XWILYPRXHSOTNL-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H12FNO2/c18-13-9-7-12(8-10-13)4-3-11-19-16(20)14-5-1-2-6-15(14)17(19)21/h1-10H,11H2/b4-3+.
What are the key properties of 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione?
2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione has a molecular weight of 281.29 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 23047146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).