4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile

C16H13Cl2NO2 — CID 104666290

IUPAC4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(Cl)cc(CCl)c1OCc1ccc(C#N)cc1
InChIInChI=1S/C16H13Cl2NO2/c1-20-15-7-14(18)6-13(8-17)16(15)21-10-12-4-2-11(9-19)3-5-12/h2-7H,8,10H2,1H3
InChIKeyPBANSWGXPFPEEA-UHFFFAOYSA-N
MW322.19 g/mol
LogP4.54
Rot. Bonds5

About 4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile

4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 104666290) has the molecular formula C16H13Cl2NO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile
PubChem CID104666290
Molecular FormulaC16H13Cl2NO2
Molecular Weight322.19 g/mol
Exact Mass321.03
IUPAC Name4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(Cl)cc(CCl)c1OCc1ccc(C#N)cc1
InChIInChI=1S/C16H13Cl2NO2/c1-20-15-7-14(18)6-13(8-17)16(15)21-10-12-4-2-11(9-19)3-5-12/h2-7H,8,10H2,1H3
InChIKeyPBANSWGXPFPEEA-UHFFFAOYSA-N
XLogP4.54
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]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

4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]benzonitrile
CID 43516336
5-chloro-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene
CID 104666195
4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethylpyrazole
CID 104666304
4-[(4-chlorophenyl)methoxy]-3-methoxybenzonitrile
CID 2240004
5-chloro-1-(chloromethyl)-2-[(2,3-dichlorophenyl)methoxy]-3-methoxybenzene
CID 107306943
5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene
CID 104666188
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
4-[[2-methoxy-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 60889745
2-[(5-bromo-2-fluorophenyl)methoxy]-5-chloro-1-(chloromethyl)-3-methoxybenzene
CID 104666298
5-bromo-2-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]pyridine
CID 104799223
4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
CID 107745376
6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106713088

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile (CID 104666290) is 4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile is COc1cc(Cl)cc(CCl)c1OCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is PBANSWGXPFPEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO2/c1-20-15-7-14(18)6-13(8-17)16(15)21-10-12-4-2-11(9-19)3-5-12/h2-7H,8,10H2,1H3.
What are the key properties of 4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile?
4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 322.19 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 104666290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).