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

C21H19Cl3N2O3 — CID 42353623

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

(3R,3aS,6aR)-5-butyl-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 42353623) has the molecular formula C21H19Cl3N2O3 and a molecular weight of 453.75 g/mol. Its IUPAC name is (3R,3aS,6aR)-5-butyl-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aS,6aR)-5-butyl-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 42353623
• Molecular Formula: C21H19Cl3N2O3
• Molecular Weight: 453.75 g/mol
• Exact Mass: 452.05
• IUPAC Name: (3R,3aS,6aR)-5-butyl-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCCCN1C(=O)[C@@H]2[C@@H](ON(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2Cl)C1=O
• InChI: InChI=1S/C21H19Cl3N2O3/c1-2-3-10-25-20(27)17-18(15-9-6-13(23)11-16(15)24)26(29-19(17)21(25)28)14-7-4-12(22)5-8-14/h4-9,11,17-19H,2-3,10H2,1H3/t17-,18-,19+/m0/s1
• InChIKey: QLJHOAUIKCEVSN-GBESFXJTSA-N
• XLogP: 5.29
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.75
LogP ≤ 5	5.29
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 (3R,3aS,6aR)-5-butyl-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aS,6aR)-5-butyl-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 42353623) is (3R,3aS,6aR)-5-butyl-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aS,6aR)-5-butyl-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCCN1C(=O)[C@@H]2[C@@H](ON(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2Cl)C1=O.

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

The InChIKey is QLJHOAUIKCEVSN-GBESFXJTSA-N. The full InChI is InChI=1S/C21H19Cl3N2O3/c1-2-3-10-25-20(27)17-18(15-9-6-13(23)11-16(15)24)26(29-19(17)21(25)28)14-7-4-12(22)5-8-14/h4-9,11,17-19H,2-3,10H2,1H3/t17-,18-,19+/m0/s1.

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

(3R,3aS,6aR)-5-butyl-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 453.75 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,6aR)-5-butyl-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 42353623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).