(3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C26H23BrN2O4 — CID 124774182

About (3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 124774182) has the molecular formula C26H23BrN2O4 and a molecular weight of 507.38 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 124774182
• Molecular Formula: C26H23BrN2O4
• Molecular Weight: 507.38 g/mol
• Exact Mass: 506.08
• IUPAC Name: (3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Br)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1
• InChI: InChI=1S/C26H23BrN2O4/c1-2-16-32-21-14-12-19(13-15-21)28-25(30)22-23(17-8-10-18(27)11-9-17)29(33-24(22)26(28)31)20-6-4-3-5-7-20/h3-15,22-24H,2,16H2,1H3/t22-,23-,24-/m1/s1
• InChIKey: YXZMETQFKGFUTE-WXFUMESZSA-N
• XLogP: 5.29
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.38
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 124774182) is (3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Br)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1.

What is the InChIKey of (3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is YXZMETQFKGFUTE-WXFUMESZSA-N. The full InChI is InChI=1S/C26H23BrN2O4/c1-2-16-32-21-14-12-19(13-15-21)28-25(30)22-23(17-8-10-18(27)11-9-17)29(33-24(22)26(28)31)20-6-4-3-5-7-20/h3-15,22-24H,2,16H2,1H3/t22-,23-,24-/m1/s1.

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

(3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 507.38 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 124774182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).