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

C23H14BrFN2O — CID 2971737

IUPAC2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
SMILESN#CC(=Cc1cc(Br)ccc1OCc1ccccc1C#N)c1cccc(F)c1
InChIInChI=1S/C23H14BrFN2O/c24-21-8-9-23(28-15-18-5-2-1-4-17(18)13-26)19(11-21)10-20(14-27)16-6-3-7-22(25)12-16/h1-12H,15H2
InChIKeyCCYIOJPMJWVZIM-UHFFFAOYSA-N
MW433.28 g/mol
LogP6.10
Rot. Bonds5

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

2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile (PubChem CID 2971737) has the molecular formula C23H14BrFN2O and a molecular weight of 433.28 g/mol. Its IUPAC name is 2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
PubChem CID2971737
Molecular FormulaC23H14BrFN2O
Molecular Weight433.28 g/mol
Exact Mass432.03
IUPAC Name2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
SMILESN#CC(=Cc1cc(Br)ccc1OCc1ccccc1C#N)c1cccc(F)c1
InChIInChI=1S/C23H14BrFN2O/c24-21-8-9-23(28-15-18-5-2-1-4-17(18)13-26)19(11-21)10-20(14-27)16-6-3-7-22(25)12-16/h1-12H,15H2
InChIKeyCCYIOJPMJWVZIM-UHFFFAOYSA-N
XLogP6.10
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.28
LogP ≤ 56.10
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-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 2975998
4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
CID 124549489
3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 5201506
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 124553735
(E)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396717
(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396075
2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 5234268
2-[[4-bromo-2-(2-nitroethenyl)phenoxy]methyl]benzonitrile
CID 1494564
3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4534083
3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 4619439
2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile
CID 2953041
(E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398407

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile (CID 2971737) is 2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile is N#CC(=Cc1cc(Br)ccc1OCc1ccccc1C#N)c1cccc(F)c1.
What is the InChIKey of 2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile?
The InChIKey is CCYIOJPMJWVZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrFN2O/c24-21-8-9-23(28-15-18-5-2-1-4-17(18)13-26)19(11-21)10-20(14-27)16-6-3-7-22(25)12-16/h1-12H,15H2.
What are the key properties of 2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile?
2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile has a molecular weight of 433.28 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 2971737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).