[4-[(3R,3aS,6aS)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate

C31H22BrFN2O6 — CID 98325230

About [4-[(3R,3aS,6aS)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate

[4-[(3R,3aS,6aS)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate (PubChem CID 98325230) has the molecular formula C31H22BrFN2O6 and a molecular weight of 617.43 g/mol. Its IUPAC name is [4-[(3R,3aS,6aS)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate.

Molecular Properties

• Compound Name: [4-[(3R,3aS,6aS)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate
• PubChem CID: 98325230
• Molecular Formula: C31H22BrFN2O6
• Molecular Weight: 617.43 g/mol
• Exact Mass: 616.06
• IUPAC Name: [4-[(3R,3aS,6aS)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate
• SMILES: COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1
• InChI: InChI=1S/C31H22BrFN2O6/c1-39-25-17-19(9-16-24(25)40-31(38)18-7-12-21(33)13-8-18)27-26-28(41-35(27)23-5-3-2-4-6-23)30(37)34(29(26)36)22-14-10-20(32)11-15-22/h2-17,26-28H,1H3/t26-,27-,28-/m0/s1
• InChIKey: QBPQPBWTXZKNEU-KCHLEUMXSA-N
• XLogP: 5.87
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.43
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3R,3aS,6aS)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate?

The IUPAC name of [4-[(3R,3aS,6aS)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate (CID 98325230) is [4-[(3R,3aS,6aS)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate.

What is the SMILES notation for [4-[(3R,3aS,6aS)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate?

The canonical SMILES for [4-[(3R,3aS,6aS)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate is COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1.

What is the InChIKey of [4-[(3R,3aS,6aS)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate?

The InChIKey is QBPQPBWTXZKNEU-KCHLEUMXSA-N. The full InChI is InChI=1S/C31H22BrFN2O6/c1-39-25-17-19(9-16-24(25)40-31(38)18-7-12-21(33)13-8-18)27-26-28(41-35(27)23-5-3-2-4-6-23)30(37)34(29(26)36)22-14-10-20(32)11-15-22/h2-17,26-28H,1H3/t26-,27-,28-/m0/s1.

What are the key properties of [4-[(3R,3aS,6aS)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate?

[4-[(3R,3aS,6aS)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate has a molecular weight of 617.43 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R,3aS,6aS)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate is sourced from PubChem (CID 98325230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).