(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methanimine

C26H28F3NO5 — CID 59441481

IUPAC(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methanimine
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(C#Cc3ccc(C(F)(F)F)cc3)cc2)[C@@H]1OC
InChIInChI=1S/C26H28F3NO5/c1-5-33-23-22(31-3)17(2)34-25(24(23)32-4)35-30-16-20-10-8-18(9-11-20)6-7-19-12-14-21(15-13-19)26(27,28)29/h8-17,22-25H,5H2,1-4H3/b30-16+/t17-,22-,23+,24+,25-/m0/s1
InChIKeyXWAKPNWASAYFGR-GZHFEIGMSA-N
MW491.51 g/mol
LogP4.64
Rot. Bonds7

About (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methanimine

(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methanimine (PubChem CID 59441481) has the molecular formula C26H28F3NO5 and a molecular weight of 491.51 g/mol. Its IUPAC name is (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methanimine
PubChem CID59441481
Molecular FormulaC26H28F3NO5
Molecular Weight491.51 g/mol
Exact Mass491.19
IUPAC Name(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methanimine
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(C#Cc3ccc(C(F)(F)F)cc3)cc2)[C@@H]1OC
InChIInChI=1S/C26H28F3NO5/c1-5-33-23-22(31-3)17(2)34-25(24(23)32-4)35-30-16-20-10-8-18(9-11-20)6-7-19-12-14-21(15-13-19)26(27,28)29/h8-17,22-25H,5H2,1-4H3/b30-16+/t17-,22-,23+,24+,25-/m0/s1
InChIKeyXWAKPNWASAYFGR-GZHFEIGMSA-N
XLogP4.64
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methanimine?
The IUPAC name of (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methanimine (CID 59441481) is (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methanimine.
What is the SMILES notation for (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methanimine?
The canonical SMILES for (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methanimine is CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(C#Cc3ccc(C(F)(F)F)cc3)cc2)[C@@H]1OC.
What is the InChIKey of (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methanimine?
The InChIKey is XWAKPNWASAYFGR-GZHFEIGMSA-N. The full InChI is InChI=1S/C26H28F3NO5/c1-5-33-23-22(31-3)17(2)34-25(24(23)32-4)35-30-16-20-10-8-18(9-11-20)6-7-19-12-14-21(15-13-19)26(27,28)29/h8-17,22-25H,5H2,1-4H3/b30-16+/t17-,22-,23+,24+,25-/m0/s1.
What are the key properties of (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methanimine?
(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methanimine has a molecular weight of 491.51 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methanimine is sourced from PubChem (CID 59441481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).