(3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C26H23BrN2O5 — CID 98360745

About (3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98360745) has the molecular formula C26H23BrN2O5 and a molecular weight of 523.38 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98360745
• Molecular Formula: C26H23BrN2O5
• Molecular Weight: 523.38 g/mol
• Exact Mass: 522.08
• IUPAC Name: (3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCOc1ccccc1N1C(=O)[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cc(Br)ccc2OC)C1=O
• InChI: InChI=1S/C26H23BrN2O5/c1-3-33-21-12-8-7-11-19(21)28-25(30)22-23(18-15-16(27)13-14-20(18)32-2)29(34-24(22)26(28)31)17-9-5-4-6-10-17/h4-15,22-24H,3H2,1-2H3/t22-,23+,24-/m1/s1
• InChIKey: JTIRNWDGRKBKGI-TZRRMPRUSA-N
• XLogP: 4.91
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.38
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98360745) is (3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1ccccc1N1C(=O)[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cc(Br)ccc2OC)C1=O.

What is the InChIKey of (3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is JTIRNWDGRKBKGI-TZRRMPRUSA-N. The full InChI is InChI=1S/C26H23BrN2O5/c1-3-33-21-12-8-7-11-19(21)28-25(30)22-23(18-15-16(27)13-14-20(18)32-2)29(34-24(22)26(28)31)17-9-5-4-6-10-17/h4-15,22-24H,3H2,1-2H3/t22-,23+,24-/m1/s1.

What are the key properties of (3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 523.38 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98360745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).