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

C29H30N2O6 — CID 3943948

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

3-(3-ethoxy-4-propoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3943948) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is 3-(3-ethoxy-4-propoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 3-(3-ethoxy-4-propoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 3943948
• Molecular Formula: C29H30N2O6
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.21
• IUPAC Name: 3-(3-ethoxy-4-propoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCCOc1ccc(C2C3C(=O)N(c4ccccc4OC)C(=O)C3ON2c2ccccc2)cc1OCC
• InChI: InChI=1S/C29H30N2O6/c1-4-17-36-23-16-15-19(18-24(23)35-5-2)26-25-27(37-31(26)20-11-7-6-8-12-20)29(33)30(28(25)32)21-13-9-10-14-22(21)34-3/h6-16,18,25-27H,4-5,17H2,1-3H3
• InChIKey: OXSDCKPRHHQRMH-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
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-ethoxy-4-propoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 3-(3-ethoxy-4-propoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3943948) is 3-(3-ethoxy-4-propoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for 3-(3-ethoxy-4-propoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCOc1ccc(C2C3C(=O)N(c4ccccc4OC)C(=O)C3ON2c2ccccc2)cc1OCC.

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

The InChIKey is OXSDCKPRHHQRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-4-17-36-23-16-15-19(18-24(23)35-5-2)26-25-27(37-31(26)20-11-7-6-8-12-20)29(33)30(28(25)32)21-13-9-10-14-22(21)34-3/h6-16,18,25-27H,4-5,17H2,1-3H3.

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

3-(3-ethoxy-4-propoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 502.57 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-ethoxy-4-propoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3943948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).