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

C26H17Cl4FN2O4 — CID 92907524

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

4,5,6,7-tetrachloro-2-[(2S,3R)-2-(4-ethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (PubChem CID 92907524) has the molecular formula C26H17Cl4FN2O4 and a molecular weight of 582.24 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[(2S,3R)-2-(4-ethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4,5,6,7-tetrachloro-2-[(2S,3R)-2-(4-ethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
• PubChem CID: 92907524
• Molecular Formula: C26H17Cl4FN2O4
• Molecular Weight: 582.24 g/mol
• Exact Mass: 579.99
• IUPAC Name: 4,5,6,7-tetrachloro-2-[(2S,3R)-2-(4-ethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
• SMILES: CCOc1ccc([C@H]2[C@@H](N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C(=O)N2c2ccc(C)c(F)c2)cc1
• InChI: InChI=1S/C26H17Cl4FN2O4/c1-3-37-14-8-5-12(6-9-14)22-23(26(36)32(22)13-7-4-11(2)15(31)10-13)33-24(34)16-17(25(33)35)19(28)21(30)20(29)18(16)27/h4-10,22-23H,3H2,1-2H3/t22-,23+/m0/s1
• InChIKey: BUOWEROSIHYZMS-XZOQPEGZSA-N
• XLogP: 6.90
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.24
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(2S,3R)-2-(4-ethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?

The IUPAC name of 4,5,6,7-tetrachloro-2-[(2S,3R)-2-(4-ethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (CID 92907524) is 4,5,6,7-tetrachloro-2-[(2S,3R)-2-(4-ethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.

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

The canonical SMILES for 4,5,6,7-tetrachloro-2-[(2S,3R)-2-(4-ethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is CCOc1ccc([C@H]2[C@@H](N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C(=O)N2c2ccc(C)c(F)c2)cc1.

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

The InChIKey is BUOWEROSIHYZMS-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H17Cl4FN2O4/c1-3-37-14-8-5-12(6-9-14)22-23(26(36)32(22)13-7-4-11(2)15(31)10-13)33-24(34)16-17(25(33)35)19(28)21(30)20(29)18(16)27/h4-10,22-23H,3H2,1-2H3/t22-,23+/m0/s1.

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

4,5,6,7-tetrachloro-2-[(2S,3R)-2-(4-ethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione has a molecular weight of 582.24 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7-tetrachloro-2-[(2S,3R)-2-(4-ethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 92907524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).