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

C26H20ClN3O7 — CID 23792099

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

2-[1-(3-chloro-4-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione (PubChem CID 23792099) has the molecular formula C26H20ClN3O7 and a molecular weight of 521.91 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[1-(3-chloro-4-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione
• PubChem CID: 23792099
• Molecular Formula: C26H20ClN3O7
• Molecular Weight: 521.91 g/mol
• Exact Mass: 521.10
• IUPAC Name: 2-[1-(3-chloro-4-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione
• SMILES: COc1ccc(OC)c(C2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(C)c(Cl)c2)c1
• InChI: InChI=1S/C26H20ClN3O7/c1-13-4-5-14(11-20(13)27)28-22(19-12-16(36-2)7-9-21(19)37-3)23(26(28)33)29-24(31)17-8-6-15(30(34)35)10-18(17)25(29)32/h4-12,22-23H,1-3H3
• InChIKey: MJSUGFLNBBDVFG-UHFFFAOYSA-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-[1-(3-chloro-4-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione?

The IUPAC name of 2-[1-(3-chloro-4-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione (CID 23792099) is 2-[1-(3-chloro-4-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione.

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

The canonical SMILES for 2-[1-(3-chloro-4-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione is COc1ccc(OC)c(C2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(C)c(Cl)c2)c1.

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

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

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

2-[1-(3-chloro-4-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-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-[1-(3-chloro-4-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 23792099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).