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

C17H13BrFNO3 — CID 15435605

IUPAC2-[3-(2-bromo-4-fluorophenyl)-3-hydroxypropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC(O)c1ccc(F)cc1Br
InChIInChI=1S/C17H13BrFNO3/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/h1-6,9,15,21H,7-8H2
InChIKeyODYJIOJMZMAPGO-UHFFFAOYSA-N
MW378.20 g/mol
LogP3.31
Rot. Bonds4

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

2-[3-(2-bromo-4-fluorophenyl)-3-hydroxypropyl]isoindole-1,3-dione (PubChem CID 15435605) has the molecular formula C17H13BrFNO3 and a molecular weight of 378.20 g/mol. Its IUPAC name is 2-[3-(2-bromo-4-fluorophenyl)-3-hydroxypropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(2-bromo-4-fluorophenyl)-3-hydroxypropyl]isoindole-1,3-dione
PubChem CID15435605
Molecular FormulaC17H13BrFNO3
Molecular Weight378.20 g/mol
Exact Mass377.01
IUPAC Name2-[3-(2-bromo-4-fluorophenyl)-3-hydroxypropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC(O)c1ccc(F)cc1Br
InChIInChI=1S/C17H13BrFNO3/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/h1-6,9,15,21H,7-8H2
InChIKeyODYJIOJMZMAPGO-UHFFFAOYSA-N
XLogP3.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-(2-bromo-4-fluorophenyl)-3-hydroxypropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(2-bromo-4-fluorophenyl)-3-hydroxypropyl]isoindole-1,3-dione (CID 15435605) is 2-[3-(2-bromo-4-fluorophenyl)-3-hydroxypropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(2-bromo-4-fluorophenyl)-3-hydroxypropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(2-bromo-4-fluorophenyl)-3-hydroxypropyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCC(O)c1ccc(F)cc1Br.
What is the InChIKey of 2-[3-(2-bromo-4-fluorophenyl)-3-hydroxypropyl]isoindole-1,3-dione?
The InChIKey is ODYJIOJMZMAPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO3/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/h1-6,9,15,21H,7-8H2.
What are the key properties of 2-[3-(2-bromo-4-fluorophenyl)-3-hydroxypropyl]isoindole-1,3-dione?
2-[3-(2-bromo-4-fluorophenyl)-3-hydroxypropyl]isoindole-1,3-dione has a molecular weight of 378.20 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-4-fluorophenyl)-3-hydroxypropyl]isoindole-1,3-dione is sourced from PubChem (CID 15435605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).