acetylene;2-[2,4-difluoro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol

C23H21F5O4 — CID 145233819

IUPACacetylene;2-[2,4-difluoro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol
SMILESC#C.OCC1CC(O)CC(Oc2c(F)cc(F)cc2/C=C/c2ccccc2C(F)(F)F)O1
InChIInChI=1S/C21H19F5O4.C2H2/c22-14-7-13(6-5-12-3-1-2-4-17(12)21(24,25)26)20(18(23)8-14)30-19-10-15(28)9-16(11-27)29-19;1-2/h1-8,15-16,19,27-28H,9-11H2;1-2H/b6-5+;
InChIKeyUQEBMCFPKLWIHG-IPZCTEOASA-N
MW456.41 g/mol
LogP4.64
Rot. Bonds5

About acetylene;2-[2,4-difluoro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol

acetylene;2-[2,4-difluoro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 145233819) has the molecular formula C23H21F5O4 and a molecular weight of 456.41 g/mol. Its IUPAC name is acetylene;2-[2,4-difluoro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Nameacetylene;2-[2,4-difluoro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol
PubChem CID145233819
Molecular FormulaC23H21F5O4
Molecular Weight456.41 g/mol
Exact Mass456.14
IUPAC Nameacetylene;2-[2,4-difluoro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol
SMILESC#C.OCC1CC(O)CC(Oc2c(F)cc(F)cc2/C=C/c2ccccc2C(F)(F)F)O1
InChIInChI=1S/C21H19F5O4.C2H2/c22-14-7-13(6-5-12-3-1-2-4-17(12)21(24,25)26)20(18(23)8-14)30-19-10-15(28)9-16(11-27)29-19;1-2/h1-8,15-16,19,27-28H,9-11H2;1-2H/b6-5+;
InChIKeyUQEBMCFPKLWIHG-IPZCTEOASA-N
XLogP4.64
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 145108253
(2S,3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-phenylethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126503424
(E)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-ol
CID 19876981
2-(hydroxymethyl)-6-methoxyoxan-4-ol
CID 14831299
(E)-1-(2,5-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8832351
(2S)-2-amino-3-[4-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanal
CID 162737111
2,6-dimethyl-4-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenol
CID 14771913
(3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-(4-methylphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(E)-2-(4-methoxyphenyl)ethenyl]naphthalen-1-yl]oxyoxane-3,4,5-triol;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(E)-2-(4-methylphenyl)ethenyl]naphthalen-1-yl]oxyoxane-3,4,5-triol;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-[(E)-2-(4-methylphenyl)ethenyl]naphthalen-2-yl]oxyoxane-3,4,5-triol
CID 158662399
1-[(Z)-prop-1-enyl]-2-(trifluoromethyl)benzene
CID 143260561
(E)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 54775943
phenyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate
CID 122188870
(E)-1-(3-methoxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 90228087

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[2,4-difluoro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of acetylene;2-[2,4-difluoro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol (CID 145233819) is acetylene;2-[2,4-difluoro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for acetylene;2-[2,4-difluoro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for acetylene;2-[2,4-difluoro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol is C#C.OCC1CC(O)CC(Oc2c(F)cc(F)cc2/C=C/c2ccccc2C(F)(F)F)O1.
What is the InChIKey of acetylene;2-[2,4-difluoro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is UQEBMCFPKLWIHG-IPZCTEOASA-N. The full InChI is InChI=1S/C21H19F5O4.C2H2/c22-14-7-13(6-5-12-3-1-2-4-17(12)21(24,25)26)20(18(23)8-14)30-19-10-15(28)9-16(11-27)29-19;1-2/h1-8,15-16,19,27-28H,9-11H2;1-2H/b6-5+;.
What are the key properties of acetylene;2-[2,4-difluoro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol?
acetylene;2-[2,4-difluoro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 456.41 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[2,4-difluoro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 145233819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).