(3S,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C26H23ClN2O4 — CID 51665450

About (3S,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51665450) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51665450
• Molecular Formula: C26H23ClN2O4
• Molecular Weight: 462.93 g/mol
• Exact Mass: 462.13
• IUPAC Name: (3S,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@]23C)cc1
• InChI: InChI=1S/C26H23ClN2O4/c1-16-9-12-19(15-21(16)27)28-24(30)23-26(2,25(28)31)22(17-10-13-20(32-3)14-11-17)29(33-23)18-7-5-4-6-8-18/h4-15,22-23H,1-3H3/t22-,23-,26+/m0/s1
• InChIKey: WMDGHRGBINJDMS-JCYRPKCISA-N
• XLogP: 5.10
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.93
LogP ≤ 5	5.10
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 (3S,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51665450) is (3S,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@]23C)cc1.

What is the InChIKey of (3S,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is WMDGHRGBINJDMS-JCYRPKCISA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-16-9-12-19(15-21(16)27)28-24(30)23-26(2,25(28)31)22(17-10-13-20(32-3)14-11-17)29(33-23)18-7-5-4-6-8-18/h4-15,22-23H,1-3H3/t22-,23-,26+/m0/s1.

What are the key properties of (3S,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 462.93 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51665450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).