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

C21H21BrN2O4 — CID 5004397

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

3-(5-bromo-2-hydroxyphenyl)-5-butyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 5004397) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is 3-(5-bromo-2-hydroxyphenyl)-5-butyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 3-(5-bromo-2-hydroxyphenyl)-5-butyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 5004397
• Molecular Formula: C21H21BrN2O4
• Molecular Weight: 445.31 g/mol
• Exact Mass: 444.07
• IUPAC Name: 3-(5-bromo-2-hydroxyphenyl)-5-butyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCCCN1C(=O)C2ON(c3ccccc3)C(c3cc(Br)ccc3O)C2C1=O
• InChI: InChI=1S/C21H21BrN2O4/c1-2-3-11-23-20(26)17-18(15-12-13(22)9-10-16(15)25)24(28-19(17)21(23)27)14-7-5-4-6-8-14/h4-10,12,17-19,25H,2-3,11H2,1H3
• InChIKey: OHZDMHXAYPJNCU-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.31
LogP ≤ 5	3.80
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-butyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-5-butyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 5004397) is 3-(5-bromo-2-hydroxyphenyl)-5-butyl-2-phenyl-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-butyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for 3-(5-bromo-2-hydroxyphenyl)-5-butyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCCN1C(=O)C2ON(c3ccccc3)C(c3cc(Br)ccc3O)C2C1=O.

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

The InChIKey is OHZDMHXAYPJNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c1-2-3-11-23-20(26)17-18(15-12-13(22)9-10-16(15)25)24(28-19(17)21(23)27)14-7-5-4-6-8-14/h4-10,12,17-19,25H,2-3,11H2,1H3.

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

3-(5-bromo-2-hydroxyphenyl)-5-butyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 445.31 g/mol, XLogP of 3.80, 5 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-butyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 5004397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).