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

C26H23BrN2O6 — CID 3709697

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

3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3709697) has the molecular formula C26H23BrN2O6 and a molecular weight of 539.38 g/mol. Its IUPAC name is 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 3709697
• Molecular Formula: C26H23BrN2O6
• Molecular Weight: 539.38 g/mol
• Exact Mass: 538.07
• IUPAC Name: 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCOc1cccc(N2C(=O)C3ON(c4ccccc4)C(c4cc(Br)c(O)c(OC)c4)C3C2=O)c1
• InChI: InChI=1S/C26H23BrN2O6/c1-3-34-18-11-7-10-17(14-18)28-25(31)21-22(15-12-19(27)23(30)20(13-15)33-2)29(35-24(21)26(28)32)16-8-5-4-6-9-16/h4-14,21-22,24,30H,3H2,1-2H3
• InChIKey: HNXXTGRHWIMJPL-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.38
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3709697) is 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1cccc(N2C(=O)C3ON(c4ccccc4)C(c4cc(Br)c(O)c(OC)c4)C3C2=O)c1.

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

The InChIKey is HNXXTGRHWIMJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O6/c1-3-34-18-11-7-10-17(14-18)28-25(31)21-22(15-12-19(27)23(30)20(13-15)33-2)29(35-24(21)26(28)32)16-8-5-4-6-9-16/h4-14,21-22,24,30H,3H2,1-2H3.

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

3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 539.38 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3709697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).