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

C25H20Cl2N2O5 — CID 3975449

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

3-(3,5-dichloro-2-hydroxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3975449) has the molecular formula C25H20Cl2N2O5 and a molecular weight of 499.35 g/mol. Its IUPAC name is 3-(3,5-dichloro-2-hydroxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 3-(3,5-dichloro-2-hydroxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 3975449
• Molecular Formula: C25H20Cl2N2O5
• Molecular Weight: 499.35 g/mol
• Exact Mass: 498.07
• IUPAC Name: 3-(3,5-dichloro-2-hydroxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)C(c3cc(Cl)cc(Cl)c3O)C2C1=O
• InChI: InChI=1S/C25H20Cl2N2O5/c1-2-33-19-11-7-6-10-18(19)28-24(31)20-21(16-12-14(26)13-17(27)22(16)30)29(34-23(20)25(28)32)15-8-4-3-5-9-15/h3-13,20-21,23,30H,2H2,1H3
• InChIKey: PROHNLRRZLTDRT-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.35
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 3-(3,5-dichloro-2-hydroxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3975449) is 3-(3,5-dichloro-2-hydroxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for 3-(3,5-dichloro-2-hydroxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)C(c3cc(Cl)cc(Cl)c3O)C2C1=O.

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

The InChIKey is PROHNLRRZLTDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O5/c1-2-33-19-11-7-6-10-18(19)28-24(31)20-21(16-12-14(26)13-17(27)22(16)30)29(34-23(20)25(28)32)15-8-4-3-5-9-15/h3-13,20-21,23,30H,2H2,1H3.

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

3-(3,5-dichloro-2-hydroxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 499.35 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dichloro-2-hydroxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3975449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).