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

C32H25N3O8 — CID 98383127

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

[4-[(3S,3aR,6aS)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate (PubChem CID 98383127) has the molecular formula C32H25N3O8 and a molecular weight of 579.57 g/mol. Its IUPAC name is [4-[(3S,3aR,6aS)-5-(4-ethoxyphenyl)-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: [4-[(3S,3aR,6aS)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
• PubChem CID: 98383127
• Molecular Formula: C32H25N3O8
• Molecular Weight: 579.57 g/mol
• Exact Mass: 579.16
• IUPAC Name: [4-[(3S,3aR,6aS)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
• SMILES: CCOc1ccc(N2C(=O)[C@H]3[C@H](ON(c4cccc([N+](=O)[O-])c4)[C@@H]3c3ccc(OC(=O)c4ccccc4)cc3)C2=O)cc1
• InChI: InChI=1S/C32H25N3O8/c1-2-41-25-17-13-22(14-18-25)33-30(36)27-28(20-11-15-26(16-12-20)42-32(38)21-7-4-3-5-8-21)34(43-29(27)31(33)37)23-9-6-10-24(19-23)35(39)40/h3-19,27-29H,2H2,1H3/t27-,28-,29+/m1/s1
• InChIKey: PXYSLKZLVKDHQE-NLDZOOGBSA-N
• XLogP: 5.26
• TPSA: 128.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.57
LogP ≤ 5	5.26
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 [4-[(3S,3aR,6aS)-5-(4-ethoxyphenyl)-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 [4-[(3S,3aR,6aS)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate (CID 98383127) is [4-[(3S,3aR,6aS)-5-(4-ethoxyphenyl)-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 [4-[(3S,3aR,6aS)-5-(4-ethoxyphenyl)-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 [4-[(3S,3aR,6aS)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate is CCOc1ccc(N2C(=O)[C@H]3[C@H](ON(c4cccc([N+](=O)[O-])c4)[C@@H]3c3ccc(OC(=O)c4ccccc4)cc3)C2=O)cc1.

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

The InChIKey is PXYSLKZLVKDHQE-NLDZOOGBSA-N. The full InChI is InChI=1S/C32H25N3O8/c1-2-41-25-17-13-22(14-18-25)33-30(36)27-28(20-11-15-26(16-12-20)42-32(38)21-7-4-3-5-8-21)34(43-29(27)31(33)37)23-9-6-10-24(19-23)35(39)40/h3-19,27-29H,2H2,1H3/t27-,28-,29+/m1/s1.

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

[4-[(3S,3aR,6aS)-5-(4-ethoxyphenyl)-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 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S,3aR,6aS)-5-(4-ethoxyphenyl)-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 98383127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).