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

C33H27FN2O7 — CID 98715147

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

[4-[(3S,3aS,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate (PubChem CID 98715147) has the molecular formula C33H27FN2O7 and a molecular weight of 582.58 g/mol. Its IUPAC name is [4-[(3S,3aS,6aR)-5-(4-ethoxyphenyl)-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-[(3S,3aS,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate
• PubChem CID: 98715147
• Molecular Formula: C33H27FN2O7
• Molecular Weight: 582.58 g/mol
• Exact Mass: 582.18
• IUPAC Name: [4-[(3S,3aS,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate
• SMILES: CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC(=O)c5ccc(F)cc5)c(OC)c4)N(c4ccccc4)O[C@H]3C2=O)cc1
• InChI: InChI=1S/C33H27FN2O7/c1-3-41-25-16-14-23(15-17-25)35-31(37)28-29(36(43-30(28)32(35)38)24-7-5-4-6-8-24)21-11-18-26(27(19-21)40-2)42-33(39)20-9-12-22(34)13-10-20/h4-19,28-30H,3H2,1-2H3/t28-,29+,30+/m0/s1
• InChIKey: GWKJFVPKSTWKQX-FRXPANAUSA-N
• XLogP: 5.50
• TPSA: 94.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(3S,3aS,6aR)-5-(4-ethoxyphenyl)-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-[(3S,3aS,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate (CID 98715147) is [4-[(3S,3aS,6aR)-5-(4-ethoxyphenyl)-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-[(3S,3aS,6aR)-5-(4-ethoxyphenyl)-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-[(3S,3aS,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 4-fluorobenzoate is CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC(=O)c5ccc(F)cc5)c(OC)c4)N(c4ccccc4)O[C@H]3C2=O)cc1.

What is the InChIKey of [4-[(3S,3aS,6aR)-5-(4-ethoxyphenyl)-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 GWKJFVPKSTWKQX-FRXPANAUSA-N. The full InChI is InChI=1S/C33H27FN2O7/c1-3-41-25-16-14-23(15-17-25)35-31(37)28-29(36(43-30(28)32(35)38)24-7-5-4-6-8-24)21-11-18-26(27(19-21)40-2)42-33(39)20-9-12-22(34)13-10-20/h4-19,28-30H,3H2,1-2H3/t28-,29+,30+/m0/s1.

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

[4-[(3S,3aS,6aR)-5-(4-ethoxyphenyl)-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 582.58 g/mol, XLogP of 5.50, 8 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-(4-ethoxyphenyl)-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 98715147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).