2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione

C17H11BrFNO3 — CID 70062722

IUPAC2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)c1ccc(F)cc1Br
InChIInChI=1S/C17H11BrFNO3/c18-14-9-10(19)5-6-13(14)15(21)7-8-20-16(22)11-3-1-2-4-12(11)17(20)23/h1-6,9H,7-8H2
InChIKeyJDTJKDSSVRKDJB-UHFFFAOYSA-N
MW376.18 g/mol
LogP3.46
Rot. Bonds4

About 2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione

2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione (PubChem CID 70062722) has the molecular formula C17H11BrFNO3 and a molecular weight of 376.18 g/mol. Its IUPAC name is 2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione
PubChem CID70062722
Molecular FormulaC17H11BrFNO3
Molecular Weight376.18 g/mol
Exact Mass374.99
IUPAC Name2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)c1ccc(F)cc1Br
InChIInChI=1S/C17H11BrFNO3/c18-14-9-10(19)5-6-13(14)15(21)7-8-20-16(22)11-3-1-2-4-12(11)17(20)23/h1-6,9H,7-8H2
InChIKeyJDTJKDSSVRKDJB-UHFFFAOYSA-N
XLogP3.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.18
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione
CID 112788012
2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 59446740
[4-(2-bromo-4-fluorophenyl)-4-oxobutanoyl]oxidanium
CID 164966859
1-(2-bromo-4-fluorophenyl)-5-hydroxypentane-1,4-dione
CID 146417198
3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate
CID 3305675
3-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-N-methylpropanamide
CID 94626265
2-(4-bromo-3-oxo(414C)butyl)isoindole-1,3-dione
CID 10334833
1-(2-bromo-4-fluorophenyl)-2-(2-bromo-5-fluorophenyl)ethanone
CID 114968179
1-(2-bromo-4-fluorophenyl)-2-naphthalen-1-ylethanone
CID 63528898
2-[3-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]isoindole-1,3-dione
CID 23374871
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate
CID 9041575

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione (CID 70062722) is 2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione is O=C(CCN1C(=O)c2ccccc2C1=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is JDTJKDSSVRKDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFNO3/c18-14-9-10(19)5-6-13(14)15(21)7-8-20-16(22)11-3-1-2-4-12(11)17(20)23/h1-6,9H,7-8H2.
What are the key properties of 2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione?
2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 376.18 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 70062722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).