(3S,3aS,6aS)-3-(4-butoxy-3-ethoxyphenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C29H29FN2O5 — CID 51528780

About (3S,3aS,6aS)-3-(4-butoxy-3-ethoxyphenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aS)-3-(4-butoxy-3-ethoxyphenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51528780) has the molecular formula C29H29FN2O5 and a molecular weight of 504.56 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-(4-butoxy-3-ethoxyphenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aS)-3-(4-butoxy-3-ethoxyphenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51528780
• Molecular Formula: C29H29FN2O5
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.21
• IUPAC Name: (3S,3aS,6aS)-3-(4-butoxy-3-ethoxyphenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC
• InChI: InChI=1S/C29H29FN2O5/c1-3-5-16-36-23-15-14-19(17-24(23)35-4-2)26-25-27(37-32(26)21-11-7-6-8-12-21)29(34)31(28(25)33)22-13-9-10-20(30)18-22/h6-15,17-18,25-27H,3-5,16H2,1-2H3/t25-,26+,27-/m0/s1
• InChIKey: CMVWLEGROGMBLI-VJGNERBWSA-N
• XLogP: 5.45
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-3-(4-butoxy-3-ethoxyphenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aS,6aS)-3-(4-butoxy-3-ethoxyphenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51528780) is (3S,3aS,6aS)-3-(4-butoxy-3-ethoxyphenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aS,6aS)-3-(4-butoxy-3-ethoxyphenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aS,6aS)-3-(4-butoxy-3-ethoxyphenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC.

What is the InChIKey of (3S,3aS,6aS)-3-(4-butoxy-3-ethoxyphenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is CMVWLEGROGMBLI-VJGNERBWSA-N. The full InChI is InChI=1S/C29H29FN2O5/c1-3-5-16-36-23-15-14-19(17-24(23)35-4-2)26-25-27(37-32(26)21-11-7-6-8-12-21)29(34)31(28(25)33)22-13-9-10-20(30)18-22/h6-15,17-18,25-27H,3-5,16H2,1-2H3/t25-,26+,27-/m0/s1.

What are the key properties of (3S,3aS,6aS)-3-(4-butoxy-3-ethoxyphenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aS,6aS)-3-(4-butoxy-3-ethoxyphenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 504.56 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aS)-3-(4-butoxy-3-ethoxyphenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51528780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).