4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile

C16H14ClNO — CID 114481611

IUPAC4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
SMILESCc1ccc(OCc2ccc(C#N)cc2C)c(Cl)c1
InChIInChI=1S/C16H14ClNO/c1-11-3-6-16(15(17)7-11)19-10-14-5-4-13(9-18)8-12(14)2/h3-8H,10H2,1-2H3
InChIKeyJMUFERDEHAVYBU-UHFFFAOYSA-N
MW271.75 g/mol
LogP4.41
Rot. Bonds3

About 4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile

4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile (PubChem CID 114481611) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
PubChem CID114481611
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
SMILESCc1ccc(OCc2ccc(C#N)cc2C)c(Cl)c1
InChIInChI=1S/C16H14ClNO/c1-11-3-6-16(15(17)7-11)19-10-14-5-4-13(9-18)8-12(14)2/h3-8H,10H2,1-2H3
InChIKeyJMUFERDEHAVYBU-UHFFFAOYSA-N
XLogP4.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile 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-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481490
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493
4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839
3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile
CID 102668784
4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114478962
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102665843
4-[(4-chloro-3-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481523
4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482390
3-chloro-4-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile
CID 24675335
4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile
CID 63512823
4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479466

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile (CID 114481611) is 4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile is Cc1ccc(OCc2ccc(C#N)cc2C)c(Cl)c1.
What is the InChIKey of 4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile?
The InChIKey is JMUFERDEHAVYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-11-3-6-16(15(17)7-11)19-10-14-5-4-13(9-18)8-12(14)2/h3-8H,10H2,1-2H3.
What are the key properties of 4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile?
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile has a molecular weight of 271.75 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).