(3S,3aR,6aS)-3-(2-chloro-6-fluorophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C25H20ClFN2O3 — CID 98184120

About (3S,3aR,6aS)-3-(2-chloro-6-fluorophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aS)-3-(2-chloro-6-fluorophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98184120) has the molecular formula C25H20ClFN2O3 and a molecular weight of 450.90 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-(2-chloro-6-fluorophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aS)-3-(2-chloro-6-fluorophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98184120
• Molecular Formula: C25H20ClFN2O3
• Molecular Weight: 450.90 g/mol
• Exact Mass: 450.11
• IUPAC Name: (3S,3aR,6aS)-3-(2-chloro-6-fluorophenyl)-5-(2,4-dimethylphenyl)-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]3c3c(F)cccc3Cl)C2=O)c(C)c1
• InChI: InChI=1S/C25H20ClFN2O3/c1-14-11-12-19(15(2)13-14)28-24(30)21-22(20-17(26)9-6-10-18(20)27)29(32-23(21)25(28)31)16-7-4-3-5-8-16/h3-13,21-23H,1-2H3/t21-,22-,23+/m1/s1
• InChIKey: PINIHTSUYLLQKH-ZLNRFVROSA-N
• XLogP: 5.15
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.90
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-3-(2-chloro-6-fluorophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aS)-3-(2-chloro-6-fluorophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98184120) is (3S,3aR,6aS)-3-(2-chloro-6-fluorophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aR,6aS)-3-(2-chloro-6-fluorophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aS)-3-(2-chloro-6-fluorophenyl)-5-(2,4-dimethylphenyl)-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]3c3c(F)cccc3Cl)C2=O)c(C)c1.

What is the InChIKey of (3S,3aR,6aS)-3-(2-chloro-6-fluorophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is PINIHTSUYLLQKH-ZLNRFVROSA-N. The full InChI is InChI=1S/C25H20ClFN2O3/c1-14-11-12-19(15(2)13-14)28-24(30)21-22(20-17(26)9-6-10-18(20)27)29(32-23(21)25(28)31)16-7-4-3-5-8-16/h3-13,21-23H,1-2H3/t21-,22-,23+/m1/s1.

What are the key properties of (3S,3aR,6aS)-3-(2-chloro-6-fluorophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aR,6aS)-3-(2-chloro-6-fluorophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 450.90 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-3-(2-chloro-6-fluorophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98184120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).