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

C27H19BrN2O4 — CID 2012981

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

(3R,3aS,6aR)-3-[5-(4-bromophenyl)furan-2-yl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2012981) has the molecular formula C27H19BrN2O4 and a molecular weight of 515.36 g/mol. Its IUPAC name is (3R,3aS,6aR)-3-[5-(4-bromophenyl)furan-2-yl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aS,6aR)-3-[5-(4-bromophenyl)furan-2-yl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 2012981
• Molecular Formula: C27H19BrN2O4
• Molecular Weight: 515.36 g/mol
• Exact Mass: 514.05
• IUPAC Name: (3R,3aS,6aR)-3-[5-(4-bromophenyl)furan-2-yl]-2,5-diphenyl-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)N1c1ccccc1
• InChI: InChI=1S/C27H19BrN2O4/c28-18-13-11-17(12-14-18)21-15-16-22(33-21)24-23-25(34-30(24)20-9-5-2-6-10-20)27(32)29(26(23)31)19-7-3-1-4-8-19/h1-16,23-25H/t23-,24-,25+/m0/s1
• InChIKey: LHOFLAMJQVVUJR-CCDWMCETSA-N
• XLogP: 5.76
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.36
LogP ≤ 5	5.76
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,3aS,6aR)-3-[5-(4-bromophenyl)furan-2-yl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aS,6aR)-3-[5-(4-bromophenyl)furan-2-yl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2012981) is (3R,3aS,6aR)-3-[5-(4-bromophenyl)furan-2-yl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3R,3aS,6aR)-3-[5-(4-bromophenyl)furan-2-yl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aS,6aR)-3-[5-(4-bromophenyl)furan-2-yl]-2,5-diphenyl-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)N1c1ccccc1.

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

The InChIKey is LHOFLAMJQVVUJR-CCDWMCETSA-N. The full InChI is InChI=1S/C27H19BrN2O4/c28-18-13-11-17(12-14-18)21-15-16-22(33-21)24-23-25(34-30(24)20-9-5-2-6-10-20)27(32)29(26(23)31)19-7-3-1-4-8-19/h1-16,23-25H/t23-,24-,25+/m0/s1.

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

(3R,3aS,6aR)-3-[5-(4-bromophenyl)furan-2-yl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 515.36 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,6aR)-3-[5-(4-bromophenyl)furan-2-yl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 2012981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).