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

C25H26F3NO5 — CID 75238788

IUPAC1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxymethanimine
SMILESCOC1C(C)OC(ON=Cc2ccc(C#Cc3ccc(C(F)(F)F)cc3)cc2)C(OC)C1OC
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
InChIKeyXPNZEDUMFBZPQZ-UHFFFAOYSA-N
MW477.48 g/mol
LogP4.25
Rot. Bonds6

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

1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxymethanimine (PubChem CID 75238788) has the molecular formula C25H26F3NO5 and a molecular weight of 477.48 g/mol. Its IUPAC name is 1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxymethanimine.

Molecular Properties

Compound Name1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxymethanimine
PubChem CID75238788
Molecular FormulaC25H26F3NO5
Molecular Weight477.48 g/mol
Exact Mass477.18
IUPAC Name1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxymethanimine
SMILESCOC1C(C)OC(ON=Cc2ccc(C#Cc3ccc(C(F)(F)F)cc3)cc2)C(OC)C1OC
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
InChIKeyXPNZEDUMFBZPQZ-UHFFFAOYSA-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 1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxymethanimine?
The IUPAC name of 1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxymethanimine (CID 75238788) is 1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxymethanimine.
What is the SMILES notation for 1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxymethanimine?
The canonical SMILES for 1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxymethanimine is COC1C(C)OC(ON=Cc2ccc(C#Cc3ccc(C(F)(F)F)cc3)cc2)C(OC)C1OC.
What is the InChIKey of 1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxymethanimine?
The InChIKey is XPNZEDUMFBZPQZ-UHFFFAOYSA-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.
What are the key properties of 1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxymethanimine?
1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-(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 1-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-N-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxymethanimine is sourced from PubChem (CID 75238788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).