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

C25H21BrN2O5 — CID 98352191

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

(3R,3aR,6aR)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98352191) has the molecular formula C25H21BrN2O5 and a molecular weight of 509.36 g/mol. Its IUPAC name is (3R,3aR,6aR)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98352191
• Molecular Formula: C25H21BrN2O5
• Molecular Weight: 509.36 g/mol
• Exact Mass: 508.06
• IUPAC Name: (3R,3aR,6aR)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1ccc(OC)c([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2)c1
• InChI: InChI=1S/C25H21BrN2O5/c1-31-18-12-13-20(32-2)19(14-18)22-21-23(33-28(22)17-6-4-3-5-7-17)25(30)27(24(21)29)16-10-8-15(26)9-11-16/h3-14,21-23H,1-2H3/t21-,22+,23-/m1/s1
• InChIKey: YSHCDVHRSBXTKW-XPWALMASSA-N
• XLogP: 4.52
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.36
LogP ≤ 5	4.52
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)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aR)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98352191) is (3R,3aR,6aR)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-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)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aR)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(OC)c([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2)c1.

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

The InChIKey is YSHCDVHRSBXTKW-XPWALMASSA-N. The full InChI is InChI=1S/C25H21BrN2O5/c1-31-18-12-13-20(32-2)19(14-18)22-21-23(33-28(22)17-6-4-3-5-7-17)25(30)27(24(21)29)16-10-8-15(26)9-11-16/h3-14,21-23H,1-2H3/t21-,22+,23-/m1/s1.

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

(3R,3aR,6aR)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 509.36 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98352191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).