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

C25H16ClN3O8 — CID 94850474

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

2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione (PubChem CID 94850474) has the molecular formula C25H16ClN3O8 and a molecular weight of 521.87 g/mol. Its IUPAC name is 2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione
• PubChem CID: 94850474
• Molecular Formula: C25H16ClN3O8
• Molecular Weight: 521.87 g/mol
• Exact Mass: 521.06
• IUPAC Name: 2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione
• SMILES: COc1ccc(N2C(=O)[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H]2c2ccc3c(c2)OCO3)cc1Cl
• InChI: InChI=1S/C25H16ClN3O8/c1-35-18-7-4-13(10-17(18)26)27-21(12-2-6-19-20(8-12)37-11-36-19)22(25(27)32)28-23(30)15-5-3-14(29(33)34)9-16(15)24(28)31/h2-10,21-22H,11H2,1H3/t21-,22+/m1/s1
• InChIKey: DLLLYFYQCCVRMJ-YADHBBJMSA-N
• XLogP: 3.74
• TPSA: 128.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.87
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione?

The IUPAC name of 2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione (CID 94850474) is 2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione.

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

The canonical SMILES for 2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione is COc1ccc(N2C(=O)[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H]2c2ccc3c(c2)OCO3)cc1Cl.

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

The InChIKey is DLLLYFYQCCVRMJ-YADHBBJMSA-N. The full InChI is InChI=1S/C25H16ClN3O8/c1-35-18-7-4-13(10-17(18)26)27-21(12-2-6-19-20(8-12)37-11-36-19)22(25(27)32)28-23(30)15-5-3-14(29(33)34)9-16(15)24(28)31/h2-10,21-22H,11H2,1H3/t21-,22+/m1/s1.

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

2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione has a molecular weight of 521.87 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 94850474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).