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

C26H20ClN3O7 — CID 98122274

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

2-[(2R,3S)-1-(4-chloro-2-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione (PubChem CID 98122274) has the molecular formula C26H20ClN3O7 and a molecular weight of 521.91 g/mol. Its IUPAC name is 2-[(2R,3S)-1-(4-chloro-2-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2R,3S)-1-(4-chloro-2-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
• PubChem CID: 98122274
• Molecular Formula: C26H20ClN3O7
• Molecular Weight: 521.91 g/mol
• Exact Mass: 521.10
• IUPAC Name: 2-[(2R,3S)-1-(4-chloro-2-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
• SMILES: COc1ccc(OC)c([C@@H]2[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Cl)cc2C)c1
• InChI: InChI=1S/C26H20ClN3O7/c1-13-11-14(27)7-9-18(13)28-22(17-12-15(36-2)8-10-20(17)37-3)23(26(28)33)29-24(31)16-5-4-6-19(30(34)35)21(16)25(29)32/h4-12,22-23H,1-3H3/t22-,23+/m1/s1
• InChIKey: ABUWYLWMRMABLK-PKTZIBPZSA-N
• XLogP: 4.33
• TPSA: 119.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.91
LogP ≤ 5	4.33
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-[(2R,3S)-1-(4-chloro-2-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?

The IUPAC name of 2-[(2R,3S)-1-(4-chloro-2-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione (CID 98122274) is 2-[(2R,3S)-1-(4-chloro-2-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione.

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

The canonical SMILES for 2-[(2R,3S)-1-(4-chloro-2-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione is COc1ccc(OC)c([C@@H]2[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Cl)cc2C)c1.

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

The InChIKey is ABUWYLWMRMABLK-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H20ClN3O7/c1-13-11-14(27)7-9-18(13)28-22(17-12-15(36-2)8-10-20(17)37-3)23(26(28)33)29-24(31)16-5-4-6-19(30(34)35)21(16)25(29)32/h4-12,22-23H,1-3H3/t22-,23+/m1/s1.

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

2-[(2R,3S)-1-(4-chloro-2-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione has a molecular weight of 521.91 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S)-1-(4-chloro-2-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 98122274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).