(3R,3aR,6aR)-3-anthracen-9-yl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C32H24N2O3 — CID 98355059

About (3R,3aR,6aR)-3-anthracen-9-yl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aR)-3-anthracen-9-yl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98355059) has the molecular formula C32H24N2O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-anthracen-9-yl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-3-anthracen-9-yl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98355059
• Molecular Formula: C32H24N2O3
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.18
• IUPAC Name: (3R,3aR,6aR)-3-anthracen-9-yl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3c4ccccc4cc4ccccc34)C2=O)cc1
• InChI: InChI=1S/C32H24N2O3/c1-20-15-17-23(18-16-20)33-31(35)28-29(34(37-30(28)32(33)36)24-11-3-2-4-12-24)27-25-13-7-5-9-21(25)19-22-10-6-8-14-26(22)27/h2-19,28-30H,1H3/t28-,29+,30-/m1/s1
• InChIKey: JPCDTXWJEMQXSW-DYIKCSJPSA-N
• XLogP: 6.35
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-3-anthracen-9-yl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aR)-3-anthracen-9-yl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98355059) is (3R,3aR,6aR)-3-anthracen-9-yl-5-(4-methylphenyl)-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-anthracen-9-yl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aR)-3-anthracen-9-yl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3c4ccccc4cc4ccccc34)C2=O)cc1.

What is the InChIKey of (3R,3aR,6aR)-3-anthracen-9-yl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is JPCDTXWJEMQXSW-DYIKCSJPSA-N. The full InChI is InChI=1S/C32H24N2O3/c1-20-15-17-23(18-16-20)33-31(35)28-29(34(37-30(28)32(33)36)24-11-3-2-4-12-24)27-25-13-7-5-9-21(25)19-22-10-6-8-14-26(22)27/h2-19,28-30H,1H3/t28-,29+,30-/m1/s1.

What are the key properties of (3R,3aR,6aR)-3-anthracen-9-yl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3R,3aR,6aR)-3-anthracen-9-yl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 484.56 g/mol, XLogP of 6.35, 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-anthracen-9-yl-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98355059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).