3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C20H19BrN2O4 — CID 23967456

About 3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 23967456) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is 3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 23967456
• Molecular Formula: C20H19BrN2O4
• Molecular Weight: 431.29 g/mol
• Exact Mass: 430.05
• IUPAC Name: 3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCN1C(=O)C2ON(c3ccccc3C)C(c3cc(Br)ccc3O)C2C1=O
• InChI: InChI=1S/C20H19BrN2O4/c1-3-22-19(25)16-17(13-10-12(21)8-9-15(13)24)23(27-18(16)20(22)26)14-7-5-4-6-11(14)2/h4-10,16-18,24H,3H2,1-2H3
• InChIKey: FVAQKXFNIYPFSH-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.29
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 23967456) is 3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for 3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCN1C(=O)C2ON(c3ccccc3C)C(c3cc(Br)ccc3O)C2C1=O.

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

The InChIKey is FVAQKXFNIYPFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-3-22-19(25)16-17(13-10-12(21)8-9-15(13)24)23(27-18(16)20(22)26)14-7-5-4-6-11(14)2/h4-10,16-18,24H,3H2,1-2H3.

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

3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 431.29 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-2-hydroxyphenyl)-5-ethyl-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 23967456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).