4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile

C17H14N2O — CID 107928220

IUPAC4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile
SMILESCc1ccc(Oc2c(C)cc(C#N)cc2C)c(C#N)c1
InChIInChI=1S/C17H14N2O/c1-11-4-5-16(15(6-11)10-19)20-17-12(2)7-14(9-18)8-13(17)3/h4-8H,1-3H3
InChIKeyRCIUJMYPKHBRST-UHFFFAOYSA-N
MW262.31 g/mol
LogP4.15
Rot. Bonds2

About 4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile

4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile (PubChem CID 107928220) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile
PubChem CID107928220
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile
SMILESCc1ccc(Oc2c(C)cc(C#N)cc2C)c(C#N)c1
InChIInChI=1S/C17H14N2O/c1-11-4-5-16(15(6-11)10-19)20-17-12(2)7-14(9-18)8-13(17)3/h4-8H,1-3H3
InChIKeyRCIUJMYPKHBRST-UHFFFAOYSA-N
XLogP4.15
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-cyano-4-fluorophenoxy)-3,5-dimethylbenzonitrile
CID 65470191
2-(2,4-dimethylphenoxy)-5-methylbenzonitrile
CID 107928070
5-chloro-2-(4-chloro-2,6-dimethylphenoxy)benzonitrile
CID 63510537
2-(4-fluoro-2-methylphenoxy)-5-methylbenzonitrile
CID 114017002
5-methyl-2-(3-methylphenoxy)benzonitrile
CID 107928086
2-(2-chloro-5-methylphenoxy)-5-methylbenzonitrile
CID 107928144
4-(4-amino-2-iodophenoxy)-3,5-dimethylbenzonitrile
CID 66095649
4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid
CID 107931920
5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile
CID 107928120
2-(2,5-dimethylphenoxy)-4-methylbenzonitrile
CID 63511560
2-(2,5-dimethylphenoxy)-5-formylbenzonitrile
CID 114063341
4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile
CID 114844943

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile?
The IUPAC name of 4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile (CID 107928220) is 4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile is Cc1ccc(Oc2c(C)cc(C#N)cc2C)c(C#N)c1.
What is the InChIKey of 4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile?
The InChIKey is RCIUJMYPKHBRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O/c1-11-4-5-16(15(6-11)10-19)20-17-12(2)7-14(9-18)8-13(17)3/h4-8H,1-3H3.
What are the key properties of 4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile?
4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile has a molecular weight of 262.31 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile is sourced from PubChem (CID 107928220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).