3-[[3-[(E)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile

C23H14F3N3O — CID 74766248

IUPAC3-[[3-[(E)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile
SMILESN#C/C(=C/c1cccc(OCc2cccc(C#N)c2)c1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H14F3N3O/c24-23(25,26)20-7-8-22(29-14-20)19(13-28)10-16-3-2-6-21(11-16)30-15-18-5-1-4-17(9-18)12-27/h1-11,14H,15H2/b19-10-
InChIKeyVYROCMKOVFAAFG-GRSHGNNSSA-N
MW405.38 g/mol
LogP5.62
Rot. Bonds5

About 3-[[3-[(E)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile

3-[[3-[(E)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile (PubChem CID 74766248) has the molecular formula C23H14F3N3O and a molecular weight of 405.38 g/mol. Its IUPAC name is 3-[[3-[(E)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[(E)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile
PubChem CID74766248
Molecular FormulaC23H14F3N3O
Molecular Weight405.38 g/mol
Exact Mass405.11
IUPAC Name3-[[3-[(E)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile
SMILESN#C/C(=C/c1cccc(OCc2cccc(C#N)c2)c1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H14F3N3O/c24-23(25,26)20-7-8-22(29-14-20)19(13-28)10-16-3-2-6-21(11-16)30-15-18-5-1-4-17(9-18)12-27/h1-11,14H,15H2/b19-10-
InChIKeyVYROCMKOVFAAFG-GRSHGNNSSA-N
XLogP5.62
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.38
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyclopentyloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 71890818
[1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106214
(Z)-3-(4-propoxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662575
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
(Z)-3-(2,6-dichlorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662540
(E)-3-(4-propan-2-yloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 74766351
(Z)-3-naphthalen-1-yl-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662512
3-[(3-tert-butylphenoxy)methyl]benzonitrile
CID 43238316
4-chloro-N-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]benzamide
CID 24662574
(E)-2-cyano-3-[3-[(3-cyanophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 52643295
(Z)-3-(4-methylsulfanylphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662539
2-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]acetic acid
CID 75364813

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(E)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[3-[(E)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile (CID 74766248) is 3-[[3-[(E)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[(E)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[(E)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile is N#C/C(=C/c1cccc(OCc2cccc(C#N)c2)c1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-[[3-[(E)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile?
The InChIKey is VYROCMKOVFAAFG-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H14F3N3O/c24-23(25,26)20-7-8-22(29-14-20)19(13-28)10-16-3-2-6-21(11-16)30-15-18-5-1-4-17(9-18)12-27/h1-11,14H,15H2/b19-10-.
What are the key properties of 3-[[3-[(E)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile?
3-[[3-[(E)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile has a molecular weight of 405.38 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(E)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 74766248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).