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

C32H25N3O8 — CID 4977151

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

[2-methoxy-4-[5-(2-methylphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate (PubChem CID 4977151) has the molecular formula C32H25N3O8 and a molecular weight of 579.57 g/mol. Its IUPAC name is [2-methoxy-4-[5-(2-methylphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[5-(2-methylphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
• PubChem CID: 4977151
• Molecular Formula: C32H25N3O8
• Molecular Weight: 579.57 g/mol
• Exact Mass: 579.16
• IUPAC Name: [2-methoxy-4-[5-(2-methylphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
• SMILES: COc1cc(C2C3C(=O)N(c4ccccc4C)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1
• InChI: InChI=1S/C32H25N3O8/c1-19-9-6-7-14-24(19)33-30(36)27-28(34(43-29(27)31(33)37)22-12-8-13-23(18-22)35(39)40)21-15-16-25(26(17-21)41-2)42-32(38)20-10-4-3-5-11-20/h3-18,27-29H,1-2H3
• InChIKey: BSYIHBQFXRTASG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 128.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.57
LogP ≤ 5	5.18
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-[5-(2-methylphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate?

The IUPAC name of [2-methoxy-4-[5-(2-methylphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate (CID 4977151) is [2-methoxy-4-[5-(2-methylphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate.

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

The canonical SMILES for [2-methoxy-4-[5-(2-methylphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate is COc1cc(C2C3C(=O)N(c4ccccc4C)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1.

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

The InChIKey is BSYIHBQFXRTASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O8/c1-19-9-6-7-14-24(19)33-30(36)27-28(34(43-29(27)31(33)37)22-12-8-13-23(18-22)35(39)40)21-15-16-25(26(17-21)41-2)42-32(38)20-10-4-3-5-11-20/h3-18,27-29H,1-2H3.

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

[2-methoxy-4-[5-(2-methylphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate has a molecular weight of 579.57 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[5-(2-methylphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate is sourced from PubChem (CID 4977151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).