(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3-methoxy-6-methyl-5-propoxyoxan-2-yl]oxy-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine

C29H33F5N4O6 — CID 122576621

About (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3-methoxy-6-methyl-5-propoxyoxan-2-yl]oxy-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine

(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3-methoxy-6-methyl-5-propoxyoxan-2-yl]oxy-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine (PubChem CID 122576621) has the molecular formula C29H33F5N4O6 and a molecular weight of 628.60 g/mol. Its IUPAC name is (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3-methoxy-6-methyl-5-propoxyoxan-2-yl]oxy-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine.

Molecular Properties

• Compound Name: (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3-methoxy-6-methyl-5-propoxyoxan-2-yl]oxy-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine
• PubChem CID: 122576621
• Molecular Formula: C29H33F5N4O6
• Molecular Weight: 628.60 g/mol
• Exact Mass: 628.23
• IUPAC Name: (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3-methoxy-6-methyl-5-propoxyoxan-2-yl]oxy-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine
• SMILES: CCCO[C@@H]1[C@@H](OCC)[C@@H](OC)[C@H](O/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)C(F)(F)F)cc4)n3)cc2)O[C@H]1C
• InChI: InChI=1S/C29H33F5N4O6/c1-5-15-41-23-18(3)42-27(25(39-4)24(23)40-6-2)44-36-16-19-7-9-20(10-8-19)26-35-17-38(37-26)21-11-13-22(14-12-21)43-29(33,34)28(30,31)32/h7-14,16-18,23-25,27H,5-6,15H2,1-4H3/b36-16+/t18-,23-,24+,25+,27-/m0/s1
• InChIKey: ZJVWUJMZSLCGIB-GSIAFOGSSA-N
• XLogP: 5.78
• TPSA: 98.45 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.60
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3-methoxy-6-methyl-5-propoxyoxan-2-yl]oxy-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine?

The IUPAC name of (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3-methoxy-6-methyl-5-propoxyoxan-2-yl]oxy-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine (CID 122576621) is (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3-methoxy-6-methyl-5-propoxyoxan-2-yl]oxy-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine.

What is the SMILES notation for (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3-methoxy-6-methyl-5-propoxyoxan-2-yl]oxy-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine?

The canonical SMILES for (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3-methoxy-6-methyl-5-propoxyoxan-2-yl]oxy-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine is CCCO[C@@H]1[C@@H](OCC)[C@@H](OC)[C@H](O/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)C(F)(F)F)cc4)n3)cc2)O[C@H]1C.

What is the InChIKey of (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3-methoxy-6-methyl-5-propoxyoxan-2-yl]oxy-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine?

The InChIKey is ZJVWUJMZSLCGIB-GSIAFOGSSA-N. The full InChI is InChI=1S/C29H33F5N4O6/c1-5-15-41-23-18(3)42-27(25(39-4)24(23)40-6-2)44-36-16-19-7-9-20(10-8-19)26-35-17-38(37-26)21-11-13-22(14-12-21)43-29(33,34)28(30,31)32/h7-14,16-18,23-25,27H,5-6,15H2,1-4H3/b36-16+/t18-,23-,24+,25+,27-/m0/s1.

What are the key properties of (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3-methoxy-6-methyl-5-propoxyoxan-2-yl]oxy-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine?

(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3-methoxy-6-methyl-5-propoxyoxan-2-yl]oxy-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine has a molecular weight of 628.60 g/mol, XLogP of 5.78, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3-methoxy-6-methyl-5-propoxyoxan-2-yl]oxy-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine is sourced from PubChem (CID 122576621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).