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

C27H18Br2N2O4 — CID 98168129

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

(3R,3aR,6aR)-5-(4-bromophenyl)-3-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98168129) has the molecular formula C27H18Br2N2O4 and a molecular weight of 594.26 g/mol. Its IUPAC name is (3R,3aR,6aR)-5-(4-bromophenyl)-3-[5-(4-bromophenyl)furan-2-yl]-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-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98168129
• Molecular Formula: C27H18Br2N2O4
• Molecular Weight: 594.26 g/mol
• Exact Mass: 591.96
• IUPAC Name: (3R,3aR,6aR)-5-(4-bromophenyl)-3-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1c1ccc(Br)cc1
• InChI: InChI=1S/C27H18Br2N2O4/c28-17-8-6-16(7-9-17)21-14-15-22(34-21)24-23-25(35-31(24)20-4-2-1-3-5-20)27(33)30(26(23)32)19-12-10-18(29)11-13-19/h1-15,23-25H/t23-,24+,25-/m1/s1
• InChIKey: DLRWMULHGRLADS-DSNGMDLFSA-N
• XLogP: 6.52
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.26
LogP ≤ 5	6.52
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 (3R,3aR,6aR)-5-(4-bromophenyl)-3-[5-(4-bromophenyl)furan-2-yl]-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-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98168129) is (3R,3aR,6aR)-5-(4-bromophenyl)-3-[5-(4-bromophenyl)furan-2-yl]-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-[5-(4-bromophenyl)furan-2-yl]-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-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1c1ccc(Br)cc1.

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

The InChIKey is DLRWMULHGRLADS-DSNGMDLFSA-N. The full InChI is InChI=1S/C27H18Br2N2O4/c28-17-8-6-16(7-9-17)21-14-15-22(34-21)24-23-25(35-31(24)20-4-2-1-3-5-20)27(33)30(26(23)32)19-12-10-18(29)11-13-19/h1-15,23-25H/t23-,24+,25-/m1/s1.

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

(3R,3aR,6aR)-5-(4-bromophenyl)-3-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 594.26 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-5-(4-bromophenyl)-3-[5-(4-bromophenyl)furan-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98168129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).