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

C30H23BrN2O4 — CID 98714621

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

(3S,3aR,6aR)-5-(4-bromophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98714621) has the molecular formula C30H23BrN2O4 and a molecular weight of 555.43 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-(4-bromophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-5-(4-bromophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98714621
• Molecular Formula: C30H23BrN2O4
• Molecular Weight: 555.43 g/mol
• Exact Mass: 554.08
• IUPAC Name: (3S,3aR,6aR)-5-(4-bromophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@@H]2[C@@H](c3ccc(OCc4ccccc4)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Br)cc1
• InChI: InChI=1S/C30H23BrN2O4/c31-22-13-15-23(16-14-22)32-29(34)26-27(33(37-28(26)30(32)35)24-9-5-2-6-10-24)21-11-17-25(18-12-21)36-19-20-7-3-1-4-8-20/h1-18,26-28H,19H2/t26-,27-,28-/m1/s1
• InChIKey: FBSHMUUKVBFUCM-JCYYIGJDSA-N
• XLogP: 6.08
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.43
LogP ≤ 5	6.08
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)-5-(4-bromophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-5-(4-bromophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98714621) is (3S,3aR,6aR)-5-(4-bromophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aR)-5-(4-bromophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@@H](c3ccc(OCc4ccccc4)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Br)cc1.

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

The InChIKey is FBSHMUUKVBFUCM-JCYYIGJDSA-N. The full InChI is InChI=1S/C30H23BrN2O4/c31-22-13-15-23(16-14-22)32-29(34)26-27(33(37-28(26)30(32)35)24-9-5-2-6-10-24)21-11-17-25(18-12-21)36-19-20-7-3-1-4-8-20/h1-18,26-28H,19H2/t26-,27-,28-/m1/s1.

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

(3S,3aR,6aR)-5-(4-bromophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 555.43 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-5-(4-bromophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98714621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).