(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C26H23ClN2O5 — CID 98186631

About (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98186631) has the molecular formula C26H23ClN2O5 and a molecular weight of 478.93 g/mol. Its IUPAC name is (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98186631
• Molecular Formula: C26H23ClN2O5
• Molecular Weight: 478.93 g/mol
• Exact Mass: 478.13
• IUPAC Name: (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)c(OC)c1
• InChI: InChI=1S/C26H23ClN2O5/c1-15-4-8-17(9-5-15)28-25(30)22-23(20-13-12-19(32-2)14-21(20)33-3)29(34-24(22)26(28)31)18-10-6-16(27)7-11-18/h4-14,22-24H,1-3H3/t22-,23+,24-/m1/s1
• InChIKey: OVBRODNAMZDVAL-TZRRMPRUSA-N
• XLogP: 4.72
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.93
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98186631) is (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)c(OC)c1.

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

The InChIKey is OVBRODNAMZDVAL-TZRRMPRUSA-N. The full InChI is InChI=1S/C26H23ClN2O5/c1-15-4-8-17(9-5-15)28-25(30)22-23(20-13-12-19(32-2)14-21(20)33-3)29(34-24(22)26(28)31)18-10-6-16(27)7-11-18/h4-14,22-24H,1-3H3/t22-,23+,24-/m1/s1.

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

(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 478.93 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98186631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).