4,5,6,7-tetrachloro-2-[(2R,3S)-1-(5-fluoro-2-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione

C24H12Cl4F2N2O3 — CID 98122266

About 4,5,6,7-tetrachloro-2-[(2R,3S)-1-(5-fluoro-2-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[(2R,3S)-1-(5-fluoro-2-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (PubChem CID 98122266) has the molecular formula C24H12Cl4F2N2O3 and a molecular weight of 556.18 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[(2R,3S)-1-(5-fluoro-2-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4,5,6,7-tetrachloro-2-[(2R,3S)-1-(5-fluoro-2-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
• PubChem CID: 98122266
• Molecular Formula: C24H12Cl4F2N2O3
• Molecular Weight: 556.18 g/mol
• Exact Mass: 553.96
• IUPAC Name: 4,5,6,7-tetrachloro-2-[(2R,3S)-1-(5-fluoro-2-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
• SMILES: Cc1ccc(F)cc1N1C(=O)[C@@H](N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C24H12Cl4F2N2O3/c1-9-2-5-12(30)8-13(9)31-20(10-3-6-11(29)7-4-10)21(24(31)35)32-22(33)14-15(23(32)34)17(26)19(28)18(27)16(14)25/h2-8,20-21H,1H3/t20-,21+/m1/s1
• InChIKey: XOWYJFOFMTXQAA-RTWAWAEBSA-N
• XLogP: 6.64
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.18
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[(2R,3S)-1-(5-fluoro-2-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?

The IUPAC name of 4,5,6,7-tetrachloro-2-[(2R,3S)-1-(5-fluoro-2-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (CID 98122266) is 4,5,6,7-tetrachloro-2-[(2R,3S)-1-(5-fluoro-2-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 4,5,6,7-tetrachloro-2-[(2R,3S)-1-(5-fluoro-2-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?

The canonical SMILES for 4,5,6,7-tetrachloro-2-[(2R,3S)-1-(5-fluoro-2-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is Cc1ccc(F)cc1N1C(=O)[C@@H](N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)[C@H]1c1ccc(F)cc1.

What is the InChIKey of 4,5,6,7-tetrachloro-2-[(2R,3S)-1-(5-fluoro-2-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?

The InChIKey is XOWYJFOFMTXQAA-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H12Cl4F2N2O3/c1-9-2-5-12(30)8-13(9)31-20(10-3-6-11(29)7-4-10)21(24(31)35)32-22(33)14-15(23(32)34)17(26)19(28)18(27)16(14)25/h2-8,20-21H,1H3/t20-,21+/m1/s1.

What are the key properties of 4,5,6,7-tetrachloro-2-[(2R,3S)-1-(5-fluoro-2-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?

4,5,6,7-tetrachloro-2-[(2R,3S)-1-(5-fluoro-2-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione has a molecular weight of 556.18 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7-tetrachloro-2-[(2R,3S)-1-(5-fluoro-2-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 98122266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).