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

C23H16BrIN2O3 — CID 98376499

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

(3R,3aR,6aR)-3-(3-bromophenyl)-5-(4-iodophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98376499) has the molecular formula C23H16BrIN2O3 and a molecular weight of 575.20 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-(3-bromophenyl)-5-(4-iodophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-3-(3-bromophenyl)-5-(4-iodophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98376499
• Molecular Formula: C23H16BrIN2O3
• Molecular Weight: 575.20 g/mol
• Exact Mass: 573.94
• IUPAC Name: (3R,3aR,6aR)-3-(3-bromophenyl)-5-(4-iodophenyl)-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]2c2cccc(Br)c2)C(=O)N1c1ccc(I)cc1
• InChI: InChI=1S/C23H16BrIN2O3/c24-15-6-4-5-14(13-15)20-19-21(30-27(20)18-7-2-1-3-8-18)23(29)26(22(19)28)17-11-9-16(25)10-12-17/h1-13,19-21H/t19-,20+,21-/m1/s1
• InChIKey: QCWDHMZAYZRCDK-QHAWAJNXSA-N
• XLogP: 5.10
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.20
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,3aR,6aR)-3-(3-bromophenyl)-5-(4-iodophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98376499) is (3R,3aR,6aR)-3-(3-bromophenyl)-5-(4-iodophenyl)-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)-3-(3-bromophenyl)-5-(4-iodophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aR)-3-(3-bromophenyl)-5-(4-iodophenyl)-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]2c2cccc(Br)c2)C(=O)N1c1ccc(I)cc1.

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

The InChIKey is QCWDHMZAYZRCDK-QHAWAJNXSA-N. The full InChI is InChI=1S/C23H16BrIN2O3/c24-15-6-4-5-14(13-15)20-19-21(30-27(20)18-7-2-1-3-8-18)23(29)26(22(19)28)17-11-9-16(25)10-12-17/h1-13,19-21H/t19-,20+,21-/m1/s1.

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

(3R,3aR,6aR)-3-(3-bromophenyl)-5-(4-iodophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 575.20 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-3-(3-bromophenyl)-5-(4-iodophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98376499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).