2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile

C23H15FN2O — CID 2975998

IUPAC2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
SMILESN#CC(=Cc1ccc(OCc2ccccc2C#N)cc1)c1cccc(F)c1
InChIInChI=1S/C23H15FN2O/c24-22-7-3-6-18(13-22)21(15-26)12-17-8-10-23(11-9-17)27-16-20-5-2-1-4-19(20)14-25/h1-13H,16H2
InChIKeyBZFZCJMVDBKQTP-UHFFFAOYSA-N
MW354.38 g/mol
LogP5.34
Rot. Bonds5

About 2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile

2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile (PubChem CID 2975998) has the molecular formula C23H15FN2O and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
PubChem CID2975998
Molecular FormulaC23H15FN2O
Molecular Weight354.38 g/mol
Exact Mass354.12
IUPAC Name2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
SMILESN#CC(=Cc1ccc(OCc2ccccc2C#N)cc1)c1cccc(F)c1
InChIInChI=1S/C23H15FN2O/c24-22-7-3-6-18(13-22)21(15-26)12-17-8-10-23(11-9-17)27-16-20-5-2-1-4-19(20)14-25/h1-13H,16H2
InChIKeyBZFZCJMVDBKQTP-UHFFFAOYSA-N
XLogP5.34
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.38
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 2971737
4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate
CID 2243378
2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid
CID 2229489
2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381952
(E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374827
2-[[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]methyl]benzonitrile
CID 3882670
(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 21230420
(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394613
(E)-2-(4-chlorophenyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126365201
(E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 1250195
2-(2-chlorophenyl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5156155
(E)-2-(3-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 126398654

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile (CID 2975998) is 2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile is N#CC(=Cc1ccc(OCc2ccccc2C#N)cc1)c1cccc(F)c1.
What is the InChIKey of 2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile?
The InChIKey is BZFZCJMVDBKQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN2O/c24-22-7-3-6-18(13-22)21(15-26)12-17-8-10-23(11-9-17)27-16-20-5-2-1-4-19(20)14-25/h1-13H,16H2.
What are the key properties of 2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile?
2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile has a molecular weight of 354.38 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 2975998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).