2-[2-bromo-3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-oxopropyl]isoindole-1,3-dione

C24H14BrClFNO4 — CID 12878259

IUPAC2-[2-bromo-3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(c1ccccc1F)c1cc(Cl)ccc1C(=O)C(Br)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H14BrClFNO4/c25-19(12-28-23(31)15-5-1-2-6-16(15)24(28)32)22(30)14-10-9-13(26)11-18(14)21(29)17-7-3-4-8-20(17)27/h1-11,19H,12H2
InChIKeySOGFMZLYCNEJCU-UHFFFAOYSA-N
MW514.73 g/mol
LogP4.95
Rot. Bonds6

About 2-[2-bromo-3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-oxopropyl]isoindole-1,3-dione

2-[2-bromo-3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 12878259) has the molecular formula C24H14BrClFNO4 and a molecular weight of 514.73 g/mol. Its IUPAC name is 2-[2-bromo-3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-bromo-3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID12878259
Molecular FormulaC24H14BrClFNO4
Molecular Weight514.73 g/mol
Exact Mass512.98
IUPAC Name2-[2-bromo-3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(c1ccccc1F)c1cc(Cl)ccc1C(=O)C(Br)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H14BrClFNO4/c25-19(12-28-23(31)15-5-1-2-6-16(15)24(28)32)22(30)14-10-9-13(26)11-18(14)21(29)17-7-3-4-8-20(17)27/h1-11,19H,12H2
InChIKeySOGFMZLYCNEJCU-UHFFFAOYSA-N
XLogP4.95
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.73
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-bromo-3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-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

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-bromo-3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-oxopropyl]isoindole-1,3-dione (CID 12878259) is 2-[2-bromo-3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-bromo-3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-bromo-3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-oxopropyl]isoindole-1,3-dione is O=C(c1ccccc1F)c1cc(Cl)ccc1C(=O)C(Br)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-bromo-3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is SOGFMZLYCNEJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BrClFNO4/c25-19(12-28-23(31)15-5-1-2-6-16(15)24(28)32)22(30)14-10-9-13(26)11-18(14)21(29)17-7-3-4-8-20(17)27/h1-11,19H,12H2.
What are the key properties of 2-[2-bromo-3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-oxopropyl]isoindole-1,3-dione?
2-[2-bromo-3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 514.73 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 12878259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).