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

C31H23FN2O6 — CID 6587200

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

[4-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate (PubChem CID 6587200) has the molecular formula C31H23FN2O6 and a molecular weight of 538.53 g/mol. Its IUPAC name is [4-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-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)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate
• PubChem CID: 6587200
• Molecular Formula: C31H23FN2O6
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.15
• IUPAC Name: [4-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-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(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1
• InChI: InChI=1S/C31H23FN2O6/c1-38-25-18-20(14-17-24(25)39-31(37)19-12-15-21(32)16-13-19)27-26-28(40-34(27)23-10-6-3-7-11-23)30(36)33(29(26)35)22-8-4-2-5-9-22/h2-18,26-28H,1H3/t26-,27-,28-/m0/s1
• InChIKey: CFJLSOMVIOXMQA-KCHLEUMXSA-N
• XLogP: 5.10
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	5.10
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)-4,6-dioxo-2,5-diphenyl-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)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate (CID 6587200) is [4-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-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)-4,6-dioxo-2,5-diphenyl-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)-4,6-dioxo-2,5-diphenyl-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(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1.

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

The InChIKey is CFJLSOMVIOXMQA-KCHLEUMXSA-N. The full InChI is InChI=1S/C31H23FN2O6/c1-38-25-18-20(14-17-24(25)39-31(37)19-12-15-21(32)16-13-19)27-26-28(40-34(27)23-10-6-3-7-11-23)30(36)33(29(26)35)22-8-4-2-5-9-22/h2-18,26-28H,1H3/t26-,27-,28-/m0/s1.

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

[4-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate has a molecular weight of 538.53 g/mol, XLogP of 5.10, 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)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate is sourced from PubChem (CID 6587200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).