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

C26H30F3NO5 — CID 46872394

IUPAC(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(/C=C/c3ccc(C(F)(F)F)cc3)cc2)[C@@H]1OC
InChIInChI=1S/C26H30F3NO5/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/h6-17,22-25H,5H2,1-4H3/b7-6+,30-16+/t17-,22-,23+,24+,25-/m0/s1
InChIKeyZOZFCLZMNYCVLH-KPCRYFLTSA-N
MW493.52 g/mol
LogP5.41
Rot. Bonds9

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

(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine (PubChem CID 46872394) has the molecular formula C26H30F3NO5 and a molecular weight of 493.52 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-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]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-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine
PubChem CID46872394
Molecular FormulaC26H30F3NO5
Molecular Weight493.52 g/mol
Exact Mass493.21
IUPAC Name(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(/C=C/c3ccc(C(F)(F)F)cc3)cc2)[C@@H]1OC
InChIInChI=1S/C26H30F3NO5/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/h6-17,22-25H,5H2,1-4H3/b7-6+,30-16+/t17-,22-,23+,24+,25-/m0/s1
InChIKeyZOZFCLZMNYCVLH-KPCRYFLTSA-N
XLogP5.41
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 55.41
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': 'stilbene', '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-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]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-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine (CID 46872394) is (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]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-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]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-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine is CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(/C=C/c3ccc(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-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine?
The InChIKey is ZOZFCLZMNYCVLH-KPCRYFLTSA-N. The full InChI is InChI=1S/C26H30F3NO5/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/h6-17,22-25H,5H2,1-4H3/b7-6+,30-16+/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-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine?
(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine has a molecular weight of 493.52 g/mol, XLogP of 5.41, 9 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-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methanimine is sourced from PubChem (CID 46872394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).