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

C25H26F3NO5 — CID 46872168

IUPAC(E)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
SMILESCO[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/C25H26F3NO5/c1-16-21(30-2)22(31-3)23(32-4)24(33-16)34-29-15-19-9-7-17(8-10-19)5-6-18-11-13-20(14-12-18)25(26,27)28/h7-16,21-24H,1-4H3/b29-15+/t16-,21-,22+,23+,24-/m0/s1
InChIKeyXPNZEDUMFBZPQZ-NWLKLPGMSA-N
MW477.48 g/mol
LogP4.25
Rot. Bonds6

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

(E)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine (PubChem CID 46872168) has the molecular formula C25H26F3NO5 and a molecular weight of 477.48 g/mol. Its IUPAC name is (E)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine.

Molecular Properties

Compound Name(E)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
PubChem CID46872168
Molecular FormulaC25H26F3NO5
Molecular Weight477.48 g/mol
Exact Mass477.18
IUPAC Name(E)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
SMILESCO[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/C25H26F3NO5/c1-16-21(30-2)22(31-3)23(32-4)24(33-16)34-29-15-19-9-7-17(8-10-19)5-6-18-11-13-20(14-12-18)25(26,27)28/h7-16,21-24H,1-4H3/b29-15+/t16-,21-,22+,23+,24-/m0/s1
InChIKeyXPNZEDUMFBZPQZ-NWLKLPGMSA-N
XLogP4.25
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 54.25
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)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
The IUPAC name of (E)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine (CID 46872168) is (E)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine.
What is the SMILES notation for (E)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
The canonical SMILES for (E)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine is CO[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)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
The InChIKey is XPNZEDUMFBZPQZ-NWLKLPGMSA-N. The full InChI is InChI=1S/C25H26F3NO5/c1-16-21(30-2)22(31-3)23(32-4)24(33-16)34-29-15-19-9-7-17(8-10-19)5-6-18-11-13-20(14-12-18)25(26,27)28/h7-16,21-24H,1-4H3/b29-15+/t16-,21-,22+,23+,24-/m0/s1.
What are the key properties of (E)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
(E)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine has a molecular weight of 477.48 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine is sourced from PubChem (CID 46872168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).