2-[(3S,4S)-1-(4-bromo-3-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]-4-nitroisoindole-1,3-dione

C27H22BrN3O8 — CID 94850068

About 2-[(3S,4S)-1-(4-bromo-3-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]-4-nitroisoindole-1,3-dione

2-[(3S,4S)-1-(4-bromo-3-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]-4-nitroisoindole-1,3-dione (PubChem CID 94850068) has the molecular formula C27H22BrN3O8 and a molecular weight of 596.39 g/mol. Its IUPAC name is 2-[(3S,4S)-1-(4-bromo-3-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]-4-nitroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(3S,4S)-1-(4-bromo-3-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]-4-nitroisoindole-1,3-dione
• PubChem CID: 94850068
• Molecular Formula: C27H22BrN3O8
• Molecular Weight: 596.39 g/mol
• Exact Mass: 595.06
• IUPAC Name: 2-[(3S,4S)-1-(4-bromo-3-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]-4-nitroisoindole-1,3-dione
• SMILES: COc1cc([C@H]2[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)c(C)c2)cc(OC)c1OC
• InChI: InChI=1S/C27H22BrN3O8/c1-13-10-15(8-9-17(13)28)29-22(14-11-19(37-2)24(39-4)20(12-14)38-3)23(27(29)34)30-25(32)16-6-5-7-18(31(35)36)21(16)26(30)33/h5-12,22-23H,1-4H3/t22-,23-/m0/s1
• InChIKey: UPJNOOQLHFHVHE-GOTSBHOMSA-N
• XLogP: 4.44
• TPSA: 128.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.39
LogP ≤ 5	4.44
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-[(3S,4S)-1-(4-bromo-3-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]-4-nitroisoindole-1,3-dione?

The IUPAC name of 2-[(3S,4S)-1-(4-bromo-3-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]-4-nitroisoindole-1,3-dione (CID 94850068) is 2-[(3S,4S)-1-(4-bromo-3-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]-4-nitroisoindole-1,3-dione.

What is the SMILES notation for 2-[(3S,4S)-1-(4-bromo-3-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]-4-nitroisoindole-1,3-dione?

The canonical SMILES for 2-[(3S,4S)-1-(4-bromo-3-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]-4-nitroisoindole-1,3-dione is COc1cc([C@H]2[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)c(C)c2)cc(OC)c1OC.

What is the InChIKey of 2-[(3S,4S)-1-(4-bromo-3-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]-4-nitroisoindole-1,3-dione?

The InChIKey is UPJNOOQLHFHVHE-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H22BrN3O8/c1-13-10-15(8-9-17(13)28)29-22(14-11-19(37-2)24(39-4)20(12-14)38-3)23(27(29)34)30-25(32)16-6-5-7-18(31(35)36)21(16)26(30)33/h5-12,22-23H,1-4H3/t22-,23-/m0/s1.

What are the key properties of 2-[(3S,4S)-1-(4-bromo-3-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]-4-nitroisoindole-1,3-dione?

2-[(3S,4S)-1-(4-bromo-3-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]-4-nitroisoindole-1,3-dione has a molecular weight of 596.39 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-1-(4-bromo-3-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 94850068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).