2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile

C23H15ClN2O — CID 2953041

IUPAC2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile
SMILESN#CC(=Cc1ccccc1OCc1ccccc1C#N)c1ccc(Cl)cc1
InChIInChI=1S/C23H15ClN2O/c24-22-11-9-17(10-12-22)21(15-26)13-18-5-3-4-8-23(18)27-16-20-7-2-1-6-19(20)14-25/h1-13H,16H2
InChIKeyXEXGFQSCKKWRGI-UHFFFAOYSA-N
MW370.84 g/mol
LogP5.85
Rot. Bonds5

About 2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile

2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile (PubChem CID 2953041) has the molecular formula C23H15ClN2O and a molecular weight of 370.84 g/mol. Its IUPAC name is 2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile
PubChem CID2953041
Molecular FormulaC23H15ClN2O
Molecular Weight370.84 g/mol
Exact Mass370.09
IUPAC Name2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile
SMILESN#CC(=Cc1ccccc1OCc1ccccc1C#N)c1ccc(Cl)cc1
InChIInChI=1S/C23H15ClN2O/c24-22-11-9-17(10-12-22)21(15-26)13-18-5-3-4-8-23(18)27-16-20-7-2-1-6-19(20)14-25/h1-13H,16H2
InChIKeyXEXGFQSCKKWRGI-UHFFFAOYSA-N
XLogP5.85
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.84
LogP ≤ 55.85
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'}

Analyze 2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126366484
2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2952464
(Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652519
4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 3555032
2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 5234268
(E)-3-[2-(naphthalen-1-ylmethoxy)phenyl]-2-phenylprop-2-enenitrile
CID 126370031
2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 2952592
2-(2-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3882737
4-[(Z)-1-cyano-2-(2-phenylmethoxyphenyl)ethenyl]benzonitrile
CID 934756
(E)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396717
(Z)-2-(4-methylphenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 124652517
2-[2-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 1290810

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile (CID 2953041) is 2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile is N#CC(=Cc1ccccc1OCc1ccccc1C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile?
The InChIKey is XEXGFQSCKKWRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O/c24-22-11-9-17(10-12-22)21(15-26)13-18-5-3-4-8-23(18)27-16-20-7-2-1-6-19(20)14-25/h1-13H,16H2.
What are the key properties of 2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile?
2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile has a molecular weight of 370.84 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 2953041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).