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

C24H12Cl5FN2O3 — CID 98122127

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

4,5,6,7-tetrachloro-2-[(2R,3R)-1-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (PubChem CID 98122127) has the molecular formula C24H12Cl5FN2O3 and a molecular weight of 572.63 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[(2R,3R)-1-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4,5,6,7-tetrachloro-2-[(2R,3R)-1-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
• PubChem CID: 98122127
• Molecular Formula: C24H12Cl5FN2O3
• Molecular Weight: 572.63 g/mol
• Exact Mass: 569.93
• IUPAC Name: 4,5,6,7-tetrachloro-2-[(2R,3R)-1-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
• SMILES: Cc1ccc(N2C(=O)[C@H](N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)[C@H]2c2ccc(F)cc2)cc1Cl
• InChI: InChI=1S/C24H12Cl5FN2O3/c1-9-2-7-12(8-13(9)25)31-20(10-3-5-11(30)6-4-10)21(24(31)35)32-22(33)14-15(23(32)34)17(27)19(29)18(28)16(14)26/h2-8,20-21H,1H3/t20-,21-/m1/s1
• InChIKey: AQSFKUQUMJYYFZ-NHCUHLMSSA-N
• XLogP: 7.15
• 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	572.63
LogP ≤ 5	7.15
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,3R)-1-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?

The IUPAC name of 4,5,6,7-tetrachloro-2-[(2R,3R)-1-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (CID 98122127) is 4,5,6,7-tetrachloro-2-[(2R,3R)-1-(3-chloro-4-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,3R)-1-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?

The canonical SMILES for 4,5,6,7-tetrachloro-2-[(2R,3R)-1-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is Cc1ccc(N2C(=O)[C@H](N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)[C@H]2c2ccc(F)cc2)cc1Cl.

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

The InChIKey is AQSFKUQUMJYYFZ-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H12Cl5FN2O3/c1-9-2-7-12(8-13(9)25)31-20(10-3-5-11(30)6-4-10)21(24(31)35)32-22(33)14-15(23(32)34)17(27)19(29)18(28)16(14)26/h2-8,20-21H,1H3/t20-,21-/m1/s1.

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

4,5,6,7-tetrachloro-2-[(2R,3R)-1-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione has a molecular weight of 572.63 g/mol, XLogP of 7.15, 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,3R)-1-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 98122127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).