4-[(3R,3aR,6aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile

C26H21N3O3 — CID 98362003

About 4-[(3R,3aR,6aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile

4-[(3R,3aR,6aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile (PubChem CID 98362003) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-[(3R,3aR,6aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(3R,3aR,6aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile
• PubChem CID: 98362003
• Molecular Formula: C26H21N3O3
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.16
• IUPAC Name: 4-[(3R,3aR,6aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile
• SMILES: Cc1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(C#N)cc3)C2=O)c(C)c1
• InChI: InChI=1S/C26H21N3O3/c1-16-8-13-21(17(2)14-16)28-25(30)22-23(19-11-9-18(15-27)10-12-19)29(32-24(22)26(28)31)20-6-4-3-5-7-20/h3-14,22-24H,1-2H3/t22-,23+,24-/m1/s1
• InChIKey: HPYXJYJECHFNPV-TZRRMPRUSA-N
• XLogP: 4.23
• TPSA: 73.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	4.23
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 4-[(3R,3aR,6aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile?

The IUPAC name of 4-[(3R,3aR,6aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile (CID 98362003) is 4-[(3R,3aR,6aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile.

What is the SMILES notation for 4-[(3R,3aR,6aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile?

The canonical SMILES for 4-[(3R,3aR,6aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile is Cc1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(C#N)cc3)C2=O)c(C)c1.

What is the InChIKey of 4-[(3R,3aR,6aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile?

The InChIKey is HPYXJYJECHFNPV-TZRRMPRUSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-16-8-13-21(17(2)14-16)28-25(30)22-23(19-11-9-18(15-27)10-12-19)29(32-24(22)26(28)31)20-6-4-3-5-7-20/h3-14,22-24H,1-2H3/t22-,23+,24-/m1/s1.

What are the key properties of 4-[(3R,3aR,6aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile?

4-[(3R,3aR,6aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile has a molecular weight of 423.47 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,3aR,6aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile is sourced from PubChem (CID 98362003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).