(3R,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C32H27FN2O5 — CID 98359781

About (3R,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98359781) has the molecular formula C32H27FN2O5 and a molecular weight of 538.58 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98359781
• Molecular Formula: C32H27FN2O5
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.19
• IUPAC Name: (3R,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCOc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C32H27FN2O5/c1-2-38-27-19-22(13-18-26(27)39-20-21-9-5-3-6-10-21)29-28-30(40-35(29)25-11-7-4-8-12-25)32(37)34(31(28)36)24-16-14-23(33)15-17-24/h3-19,28-30H,2,20H2,1H3/t28-,29+,30-/m1/s1
• InChIKey: KPHCPOAPZBEPFP-DYIKCSJPSA-N
• XLogP: 5.85
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98359781) is (3R,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3R,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1OCc1ccccc1.

What is the InChIKey of (3R,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is KPHCPOAPZBEPFP-DYIKCSJPSA-N. The full InChI is InChI=1S/C32H27FN2O5/c1-2-38-27-19-22(13-18-26(27)39-20-21-9-5-3-6-10-21)29-28-30(40-35(29)25-11-7-4-8-12-25)32(37)34(31(28)36)24-16-14-23(33)15-17-24/h3-19,28-30H,2,20H2,1H3/t28-,29+,30-/m1/s1.

What are the key properties of (3R,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3R,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 538.58 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98359781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).