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

C21H21ClN2O3 — CID 3150954

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

2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3150954) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 3150954
• Molecular Formula: C21H21ClN2O3
• Molecular Weight: 384.86 g/mol
• Exact Mass: 384.12
• IUPAC Name: 2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1ccc(C2C3C(=O)N(C(C)C)C(=O)C3ON2c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C21H21ClN2O3/c1-12(2)23-20(25)17-18(14-6-4-13(3)5-7-14)24(27-19(17)21(23)26)16-10-8-15(22)9-11-16/h4-12,17-19H,1-3H3
• InChIKey: YZTAPIFIOPKYTP-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.86
LogP ≤ 5	3.90
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 2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3150954) is 2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for 2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(C2C3C(=O)N(C(C)C)C(=O)C3ON2c2ccc(Cl)cc2)cc1.

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

The InChIKey is YZTAPIFIOPKYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-12(2)23-20(25)17-18(14-6-4-13(3)5-7-14)24(27-19(17)21(23)26)16-10-8-15(22)9-11-16/h4-12,17-19H,1-3H3.

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

2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 384.86 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3150954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).