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

C25H19BrCl2N2O5 — CID 4920785

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

3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 4920785) has the molecular formula C25H19BrCl2N2O5 and a molecular weight of 578.25 g/mol. Its IUPAC name is 3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 4920785
• Molecular Formula: C25H19BrCl2N2O5
• Molecular Weight: 578.25 g/mol
• Exact Mass: 575.99
• IUPAC Name: 3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCOc1cc(C2C3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc(Br)c1O
• InChI: InChI=1S/C25H19BrCl2N2O5/c1-2-34-19-11-13(10-16(26)22(19)31)21-20-23(35-30(21)14-6-4-3-5-7-14)25(33)29(24(20)32)15-8-9-17(27)18(28)12-15/h3-12,20-21,23,31H,2H2,1H3
• InChIKey: DBAWBFXBXCTRTL-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.25
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 4920785) is 3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(3,4-dichlorophenyl)-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-5-ethoxy-4-hydroxyphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for 3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1cc(C2C3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc(Br)c1O.

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

The InChIKey is DBAWBFXBXCTRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrCl2N2O5/c1-2-34-19-11-13(10-16(26)22(19)31)21-20-23(35-30(21)14-6-4-3-5-7-14)25(33)29(24(20)32)15-8-9-17(27)18(28)12-15/h3-12,20-21,23,31H,2H2,1H3.

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

3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 578.25 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 4920785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).