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

C31H23N3O7 — CID 100877047

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

[4-[(3S,3aS,6aR)-5-(3-methylphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate (PubChem CID 100877047) has the molecular formula C31H23N3O7 and a molecular weight of 549.54 g/mol. Its IUPAC name is [4-[(3S,3aS,6aR)-5-(3-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: [4-[(3S,3aS,6aR)-5-(3-methylphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
• PubChem CID: 100877047
• Molecular Formula: C31H23N3O7
• Molecular Weight: 549.54 g/mol
• Exact Mass: 549.15
• IUPAC Name: [4-[(3S,3aS,6aR)-5-(3-methylphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
• SMILES: Cc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)c1
• InChI: InChI=1S/C31H23N3O7/c1-19-7-5-10-22(17-19)32-29(35)26-27(20-13-15-25(16-14-20)40-31(37)21-8-3-2-4-9-21)33(41-28(26)30(32)36)23-11-6-12-24(18-23)34(38)39/h2-18,26-28H,1H3/t26-,27+,28+/m0/s1
• InChIKey: KEIOUNZRSOINTR-UPRLRBBYSA-N
• XLogP: 5.17
• TPSA: 119.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,3aS,6aR)-5-(3-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 [4-[(3S,3aS,6aR)-5-(3-methylphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate (CID 100877047) is [4-[(3S,3aS,6aR)-5-(3-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 [4-[(3S,3aS,6aR)-5-(3-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 [4-[(3S,3aS,6aR)-5-(3-methylphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate is Cc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)c1.

What is the InChIKey of [4-[(3S,3aS,6aR)-5-(3-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 KEIOUNZRSOINTR-UPRLRBBYSA-N. The full InChI is InChI=1S/C31H23N3O7/c1-19-7-5-10-22(17-19)32-29(35)26-27(20-13-15-25(16-14-20)40-31(37)21-8-3-2-4-9-21)33(41-28(26)30(32)36)23-11-6-12-24(18-23)34(38)39/h2-18,26-28H,1H3/t26-,27+,28+/m0/s1.

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

[4-[(3S,3aS,6aR)-5-(3-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 549.54 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S,3aS,6aR)-5-(3-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 100877047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).