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

C26H23BrN2O5 — CID 100818928

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

(3R,3aS,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 100818928) has the molecular formula C26H23BrN2O5 and a molecular weight of 523.38 g/mol. Its IUPAC name is (3R,3aS,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aS,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 100818928
• Molecular Formula: C26H23BrN2O5
• Molecular Weight: 523.38 g/mol
• Exact Mass: 522.08
• IUPAC Name: (3R,3aS,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(OC)c(Br)c3)C2=O)cc1
• InChI: InChI=1S/C26H23BrN2O5/c1-3-33-19-12-10-17(11-13-19)28-25(30)22-23(16-9-14-21(32-2)20(27)15-16)29(34-24(22)26(28)31)18-7-5-4-6-8-18/h4-15,22-24H,3H2,1-2H3/t22-,23-,24+/m0/s1
• InChIKey: LIBDXMDOAPMSDR-KMDXXIMOSA-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,3aS,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aS,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 100818928) is (3R,3aS,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aS,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(OC)c(Br)c3)C2=O)cc1.

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

The InChIKey is LIBDXMDOAPMSDR-KMDXXIMOSA-N. The full InChI is InChI=1S/C26H23BrN2O5/c1-3-33-19-12-10-17(11-13-19)28-25(30)22-23(16-9-14-21(32-2)20(27)15-16)29(34-24(22)26(28)31)18-7-5-4-6-8-18/h4-15,22-24H,3H2,1-2H3/t22-,23-,24+/m0/s1.

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

(3R,3aS,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-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,3aS,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 100818928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).