(E)-1-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-[(3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine

C25H28F3NO5 — CID 172934718

IUPAC(E)-1-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-[(3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
SMILESCO[C@@H]1[C@@H](OC)[C@@H](OC)C(O/N=C/c2ccc(/C=C/c3cccc(C(F)(F)F)c3)cc2)O[C@H]1C
InChIInChI=1S/C25H28F3NO5/c1-16-21(30-2)22(31-3)23(32-4)24(33-16)34-29-15-19-12-9-17(10-13-19)8-11-18-6-5-7-20(14-18)25(26,27)28/h5-16,21-24H,1-4H3/b11-8+,29-15+/t16-,21-,22+,23+,24?/m0/s1
InChIKeyQTMVTSKKKOQPAH-PLYYOWMBSA-N
MW479.50 g/mol
LogP5.02
Rot. Bonds8

About (E)-1-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-[(3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine

(E)-1-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-[(3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine (PubChem CID 172934718) has the molecular formula C25H28F3NO5 and a molecular weight of 479.50 g/mol. Its IUPAC name is (E)-1-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-[(3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine.

Molecular Properties

Compound Name(E)-1-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-[(3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
PubChem CID172934718
Molecular FormulaC25H28F3NO5
Molecular Weight479.50 g/mol
Exact Mass479.19
IUPAC Name(E)-1-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-[(3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
SMILESCO[C@@H]1[C@@H](OC)[C@@H](OC)C(O/N=C/c2ccc(/C=C/c3cccc(C(F)(F)F)c3)cc2)O[C@H]1C
InChIInChI=1S/C25H28F3NO5/c1-16-21(30-2)22(31-3)23(32-4)24(33-16)34-29-15-19-12-9-17(10-13-19)8-11-18-6-5-7-20(14-18)25(26,27)28/h5-16,21-24H,1-4H3/b11-8+,29-15+/t16-,21-,22+,23+,24?/m0/s1
InChIKeyQTMVTSKKKOQPAH-PLYYOWMBSA-N
XLogP5.02
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.02
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)-1-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-[(3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
The IUPAC name of (E)-1-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-[(3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine (CID 172934718) is (E)-1-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-[(3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine.
What is the SMILES notation for (E)-1-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-[(3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
The canonical SMILES for (E)-1-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-[(3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine is CO[C@@H]1[C@@H](OC)[C@@H](OC)C(O/N=C/c2ccc(/C=C/c3cccc(C(F)(F)F)c3)cc2)O[C@H]1C.
What is the InChIKey of (E)-1-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-[(3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
The InChIKey is QTMVTSKKKOQPAH-PLYYOWMBSA-N. The full InChI is InChI=1S/C25H28F3NO5/c1-16-21(30-2)22(31-3)23(32-4)24(33-16)34-29-15-19-12-9-17(10-13-19)8-11-18-6-5-7-20(14-18)25(26,27)28/h5-16,21-24H,1-4H3/b11-8+,29-15+/t16-,21-,22+,23+,24?/m0/s1.
What are the key properties of (E)-1-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-[(3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
(E)-1-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-[(3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine has a molecular weight of 479.50 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-[(3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine is sourced from PubChem (CID 172934718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).