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

C25H20BrFN2O5 — CID 98179055

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

(3R,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98179055) has the molecular formula C25H20BrFN2O5 and a molecular weight of 527.35 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98179055
• Molecular Formula: C25H20BrFN2O5
• Molecular Weight: 527.35 g/mol
• Exact Mass: 526.05
• IUPAC Name: (3R,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(2-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(c4ccccc4F)C(=O)[C@H]3ON2c2ccccc2)cc(Br)c1O
• InChI: InChI=1S/C25H20BrFN2O5/c1-2-33-19-13-14(12-16(26)22(19)30)21-20-23(34-29(21)15-8-4-3-5-9-15)25(32)28(24(20)31)18-11-7-6-10-17(18)27/h3-13,20-21,23,30H,2H2,1H3/t20-,21+,23+/m1/s1
• InChIKey: YSJOAQTYWZPHOE-GIWBLDEGSA-N
• XLogP: 4.74
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.35
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
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,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98179055) is (3R,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(2-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,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(2-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(c4ccccc4F)C(=O)[C@H]3ON2c2ccccc2)cc(Br)c1O.

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

The InChIKey is YSJOAQTYWZPHOE-GIWBLDEGSA-N. The full InChI is InChI=1S/C25H20BrFN2O5/c1-2-33-19-13-14(12-16(26)22(19)30)21-20-23(34-29(21)15-8-4-3-5-9-15)25(32)28(24(20)31)18-11-7-6-10-17(18)27/h3-13,20-21,23,30H,2H2,1H3/t20-,21+,23+/m1/s1.

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

(3R,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 527.35 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98179055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).