2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione

C18H15BrFNO3 — CID 112788012

IUPAC2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCOc1ccc(F)cc1Br
InChIInChI=1S/C18H15BrFNO3/c19-15-11-12(20)7-8-16(15)24-10-4-3-9-21-17(22)13-5-1-2-6-14(13)18(21)23/h1-2,5-8,11H,3-4,9-10H2
InChIKeyIQOBJLTZDYAFJT-UHFFFAOYSA-N
MW392.22 g/mol
LogP4.04
Rot. Bonds6

About 2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione

2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione (PubChem CID 112788012) has the molecular formula C18H15BrFNO3 and a molecular weight of 392.22 g/mol. Its IUPAC name is 2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione
PubChem CID112788012
Molecular FormulaC18H15BrFNO3
Molecular Weight392.22 g/mol
Exact Mass391.02
IUPAC Name2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCOc1ccc(F)cc1Br
InChIInChI=1S/C18H15BrFNO3/c19-15-11-12(20)7-8-16(15)24-10-4-3-9-21-17(22)13-5-1-2-6-14(13)18(21)23/h1-2,5-8,11H,3-4,9-10H2
InChIKeyIQOBJLTZDYAFJT-UHFFFAOYSA-N
XLogP4.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.22
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-chloro-4-fluorophenoxy)butyl]isoindole-1,3-dione
CID 112787288
2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione
CID 155920686
dipotassium;2-[3-(4-fluoro-2-nitrophenoxy)propyl]isoindole-1,3-dione;carbonate
CID 157050689
2-[2-(2-ethoxy-5-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 22157085
2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione
CID 155920684
2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 70062722
2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione
CID 112788844
2-[2-(2-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 934440
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid
CID 71561776
2-[5-(4-amino-2-hydroxyphenoxy)pentyl]isoindole-1,3-dione
CID 3030015
2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 90431397

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione (CID 112788012) is 2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCOc1ccc(F)cc1Br.
What is the InChIKey of 2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione?
The InChIKey is IQOBJLTZDYAFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFNO3/c19-15-11-12(20)7-8-16(15)24-10-4-3-9-21-17(22)13-5-1-2-6-14(13)18(21)23/h1-2,5-8,11H,3-4,9-10H2.
What are the key properties of 2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione?
2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione has a molecular weight of 392.22 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione is sourced from PubChem (CID 112788012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).