4,9-diethoxy-2-(3-fluorophenyl)benzo[f]isoindole-1,3-dione

C22H18FNO4 — CID 141185203

IUPAC4,9-diethoxy-2-(3-fluorophenyl)benzo[f]isoindole-1,3-dione
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1cccc(F)c1)C2=O
InChIInChI=1S/C22H18FNO4/c1-3-27-19-15-10-5-6-11-16(15)20(28-4-2)18-17(19)21(25)24(22(18)26)14-9-7-8-13(23)12-14/h5-12H,3-4H2,1-2H3
InChIKeyLGQFOXQIQSECLO-UHFFFAOYSA-N
MW379.39 g/mol
LogP4.58
Rot. Bonds5

About 4,9-diethoxy-2-(3-fluorophenyl)benzo[f]isoindole-1,3-dione

4,9-diethoxy-2-(3-fluorophenyl)benzo[f]isoindole-1,3-dione (PubChem CID 141185203) has the molecular formula C22H18FNO4 and a molecular weight of 379.39 g/mol. Its IUPAC name is 4,9-diethoxy-2-(3-fluorophenyl)benzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name4,9-diethoxy-2-(3-fluorophenyl)benzo[f]isoindole-1,3-dione
PubChem CID141185203
Molecular FormulaC22H18FNO4
Molecular Weight379.39 g/mol
Exact Mass379.12
IUPAC Name4,9-diethoxy-2-(3-fluorophenyl)benzo[f]isoindole-1,3-dione
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1cccc(F)c1)C2=O
InChIInChI=1S/C22H18FNO4/c1-3-27-19-15-10-5-6-11-16(15)20(28-4-2)18-17(19)21(25)24(22(18)26)14-9-7-8-13(23)12-14/h5-12H,3-4H2,1-2H3
InChIKeyLGQFOXQIQSECLO-UHFFFAOYSA-N
XLogP4.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 54.58
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 4,9-diethoxy-2-(3-fluorophenyl)benzo[f]isoindole-1,3-dione?
The IUPAC name of 4,9-diethoxy-2-(3-fluorophenyl)benzo[f]isoindole-1,3-dione (CID 141185203) is 4,9-diethoxy-2-(3-fluorophenyl)benzo[f]isoindole-1,3-dione.
What is the SMILES notation for 4,9-diethoxy-2-(3-fluorophenyl)benzo[f]isoindole-1,3-dione?
The canonical SMILES for 4,9-diethoxy-2-(3-fluorophenyl)benzo[f]isoindole-1,3-dione is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1cccc(F)c1)C2=O.
What is the InChIKey of 4,9-diethoxy-2-(3-fluorophenyl)benzo[f]isoindole-1,3-dione?
The InChIKey is LGQFOXQIQSECLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO4/c1-3-27-19-15-10-5-6-11-16(15)20(28-4-2)18-17(19)21(25)24(22(18)26)14-9-7-8-13(23)12-14/h5-12H,3-4H2,1-2H3.
What are the key properties of 4,9-diethoxy-2-(3-fluorophenyl)benzo[f]isoindole-1,3-dione?
4,9-diethoxy-2-(3-fluorophenyl)benzo[f]isoindole-1,3-dione has a molecular weight of 379.39 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-diethoxy-2-(3-fluorophenyl)benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 141185203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).