(E)-2,2-difluoro-N-phenylmethoxy-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanimine

C50H49F2NO7 — CID 167169416

About (E)-2,2-difluoro-N-phenylmethoxy-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanimine

(E)-2,2-difluoro-N-phenylmethoxy-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanimine (PubChem CID 167169416) has the molecular formula C50H49F2NO7 and a molecular weight of 813.94 g/mol. Its IUPAC name is (E)-2,2-difluoro-N-phenylmethoxy-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanimine.

Molecular Properties

• Compound Name: (E)-2,2-difluoro-N-phenylmethoxy-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanimine
• PubChem CID: 167169416
• Molecular Formula: C50H49F2NO7
• Molecular Weight: 813.94 g/mol
• Exact Mass: 813.35
• IUPAC Name: (E)-2,2-difluoro-N-phenylmethoxy-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanimine
• SMILES: FC(F)(/C=N/OCc1ccccc1)[C@]1(OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C50H49F2NO7/c51-49(52,38-53-59-36-44-29-17-6-18-30-44)50(58-35-43-27-15-5-16-28-43)48(57-34-42-25-13-4-14-26-42)47(56-33-41-23-11-3-12-24-41)46(55-32-40-21-9-2-10-22-40)45(60-50)37-54-31-39-19-7-1-8-20-39/h1-30,38,45-48H,31-37H2/b53-38+/t45-,46+,47+,48-,50-/m1/s1
• InChIKey: BUKSPUADUIXFAG-JSFJSTEYSA-N
• XLogP: 10.11
• TPSA: 76.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.94
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2,2-difluoro-N-phenylmethoxy-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanimine?

The IUPAC name of (E)-2,2-difluoro-N-phenylmethoxy-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanimine (CID 167169416) is (E)-2,2-difluoro-N-phenylmethoxy-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanimine.

What is the SMILES notation for (E)-2,2-difluoro-N-phenylmethoxy-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanimine?

The canonical SMILES for (E)-2,2-difluoro-N-phenylmethoxy-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanimine is FC(F)(/C=N/OCc1ccccc1)[C@]1(OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of (E)-2,2-difluoro-N-phenylmethoxy-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanimine?

The InChIKey is BUKSPUADUIXFAG-JSFJSTEYSA-N. The full InChI is InChI=1S/C50H49F2NO7/c51-49(52,38-53-59-36-44-29-17-6-18-30-44)50(58-35-43-27-15-5-16-28-43)48(57-34-42-25-13-4-14-26-42)47(56-33-41-23-11-3-12-24-41)46(55-32-40-21-9-2-10-22-40)45(60-50)37-54-31-39-19-7-1-8-20-39/h1-30,38,45-48H,31-37H2/b53-38+/t45-,46+,47+,48-,50-/m1/s1.

What are the key properties of (E)-2,2-difluoro-N-phenylmethoxy-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanimine?

(E)-2,2-difluoro-N-phenylmethoxy-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanimine has a molecular weight of 813.94 g/mol, XLogP of 10.11, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2,2-difluoro-N-phenylmethoxy-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanimine is sourced from PubChem (CID 167169416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).