[2-methoxy-4-[2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate

C31H23N3O8 — CID 4872787

About [2-methoxy-4-[2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate

[2-methoxy-4-[2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate (PubChem CID 4872787) has the molecular formula C31H23N3O8 and a molecular weight of 565.54 g/mol. Its IUPAC name is [2-methoxy-4-[2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
• PubChem CID: 4872787
• Molecular Formula: C31H23N3O8
• Molecular Weight: 565.54 g/mol
• Exact Mass: 565.15
• IUPAC Name: [2-methoxy-4-[2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
• SMILES: COc1cc(C2C3C(=O)N(c4ccccc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1
• InChI: InChI=1S/C31H23N3O8/c1-40-25-17-20(15-16-24(25)41-31(37)19-9-4-2-5-10-19)27-26-28(30(36)32(29(26)35)21-11-6-3-7-12-21)42-33(27)22-13-8-14-23(18-22)34(38)39/h2-18,26-28H,1H3
• InChIKey: JJWRMUDJDIYGKZ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 128.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.54
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate?

The IUPAC name of [2-methoxy-4-[2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate (CID 4872787) is [2-methoxy-4-[2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate.

What is the SMILES notation for [2-methoxy-4-[2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate?

The canonical SMILES for [2-methoxy-4-[2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate is COc1cc(C2C3C(=O)N(c4ccccc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1.

What is the InChIKey of [2-methoxy-4-[2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate?

The InChIKey is JJWRMUDJDIYGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O8/c1-40-25-17-20(15-16-24(25)41-31(37)19-9-4-2-5-10-19)27-26-28(30(36)32(29(26)35)21-11-6-3-7-12-21)42-33(27)22-13-8-14-23(18-22)34(38)39/h2-18,26-28H,1H3.

What are the key properties of [2-methoxy-4-[2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate?

[2-methoxy-4-[2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate has a molecular weight of 565.54 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate is sourced from PubChem (CID 4872787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).