2-[(E)-2-fluoro-4-phenylbut-3-enyl]isoindole-1,3-dione

C18H14FNO2 — CID 11173940

IUPAC2-[(E)-2-fluoro-4-phenylbut-3-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(F)/C=C/c1ccccc1
InChIInChI=1S/C18H14FNO2/c19-14(11-10-13-6-2-1-3-7-13)12-20-17(21)15-8-4-5-9-16(15)18(20)22/h1-11,14H,12H2/b11-10+
InChIKeyZUVNFFSFVUTLBG-ZHACJKMWSA-N
MW295.31 g/mol
LogP3.33
Rot. Bonds4

About 2-[(E)-2-fluoro-4-phenylbut-3-enyl]isoindole-1,3-dione

2-[(E)-2-fluoro-4-phenylbut-3-enyl]isoindole-1,3-dione (PubChem CID 11173940) has the molecular formula C18H14FNO2 and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-[(E)-2-fluoro-4-phenylbut-3-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-2-fluoro-4-phenylbut-3-enyl]isoindole-1,3-dione
PubChem CID11173940
Molecular FormulaC18H14FNO2
Molecular Weight295.31 g/mol
Exact Mass295.10
IUPAC Name2-[(E)-2-fluoro-4-phenylbut-3-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(F)/C=C/c1ccccc1
InChIInChI=1S/C18H14FNO2/c19-14(11-10-13-6-2-1-3-7-13)12-20-17(21)15-8-4-5-9-16(15)18(20)22/h1-11,14H,12H2/b11-10+
InChIKeyZUVNFFSFVUTLBG-ZHACJKMWSA-N
XLogP3.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.33
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)-2-fluoro-4-phenylbut-3-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-2-fluoro-4-phenylbut-3-enyl]isoindole-1,3-dione (CID 11173940) is 2-[(E)-2-fluoro-4-phenylbut-3-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-2-fluoro-4-phenylbut-3-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-2-fluoro-4-phenylbut-3-enyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC(F)/C=C/c1ccccc1.
What is the InChIKey of 2-[(E)-2-fluoro-4-phenylbut-3-enyl]isoindole-1,3-dione?
The InChIKey is ZUVNFFSFVUTLBG-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H14FNO2/c19-14(11-10-13-6-2-1-3-7-13)12-20-17(21)15-8-4-5-9-16(15)18(20)22/h1-11,14H,12H2/b11-10+.
What are the key properties of 2-[(E)-2-fluoro-4-phenylbut-3-enyl]isoindole-1,3-dione?
2-[(E)-2-fluoro-4-phenylbut-3-enyl]isoindole-1,3-dione has a molecular weight of 295.31 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-fluoro-4-phenylbut-3-enyl]isoindole-1,3-dione is sourced from PubChem (CID 11173940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).