2-[(2S,3S)-1-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione

C25H18BrN3O7 — CID 98122237

About 2-[(2S,3S)-1-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione

2-[(2S,3S)-1-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione (PubChem CID 98122237) has the molecular formula C25H18BrN3O7 and a molecular weight of 552.34 g/mol. Its IUPAC name is 2-[(2S,3S)-1-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2S,3S)-1-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione
• PubChem CID: 98122237
• Molecular Formula: C25H18BrN3O7
• Molecular Weight: 552.34 g/mol
• Exact Mass: 551.03
• IUPAC Name: 2-[(2S,3S)-1-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione
• SMILES: COc1ccc(OC)c([C@H]2[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Br)cc2)c1
• InChI: InChI=1S/C25H18BrN3O7/c1-35-16-8-10-20(36-2)19(12-16)21-22(25(32)27(21)14-5-3-13(26)4-6-14)28-23(30)17-9-7-15(29(33)34)11-18(17)24(28)31/h3-12,21-22H,1-2H3/t21-,22-/m0/s1
• InChIKey: ZMDLCGMRUMXOOP-VXKWHMMOSA-N
• XLogP: 4.13
• TPSA: 119.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.34
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-1-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione?

The IUPAC name of 2-[(2S,3S)-1-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione (CID 98122237) is 2-[(2S,3S)-1-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione.

What is the SMILES notation for 2-[(2S,3S)-1-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione?

The canonical SMILES for 2-[(2S,3S)-1-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione is COc1ccc(OC)c([C@H]2[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Br)cc2)c1.

What is the InChIKey of 2-[(2S,3S)-1-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione?

The InChIKey is ZMDLCGMRUMXOOP-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H18BrN3O7/c1-35-16-8-10-20(36-2)19(12-16)21-22(25(32)27(21)14-5-3-13(26)4-6-14)28-23(30)17-9-7-15(29(33)34)11-18(17)24(28)31/h3-12,21-22H,1-2H3/t21-,22-/m0/s1.

What are the key properties of 2-[(2S,3S)-1-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione?

2-[(2S,3S)-1-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione has a molecular weight of 552.34 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S)-1-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 98122237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).