2-[4-(4-methoxyphenyl)phenoxy]-6-methylbenzonitrile

C21H17NO2 — CID 59383233

IUPAC2-[4-(4-methoxyphenyl)phenoxy]-6-methylbenzonitrile
SMILESCOc1ccc(-c2ccc(Oc3cccc(C)c3C#N)cc2)cc1
InChIInChI=1S/C21H17NO2/c1-15-4-3-5-21(20(15)14-22)24-19-12-8-17(9-13-19)16-6-10-18(23-2)11-7-16/h3-13H,1-2H3
InChIKeyAHYPCLIEHYXAJC-UHFFFAOYSA-N
MW315.37 g/mol
LogP5.33
Rot. Bonds4

About 2-[4-(4-methoxyphenyl)phenoxy]-6-methylbenzonitrile

2-[4-(4-methoxyphenyl)phenoxy]-6-methylbenzonitrile (PubChem CID 59383233) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)phenoxy]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)phenoxy]-6-methylbenzonitrile
PubChem CID59383233
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name2-[4-(4-methoxyphenyl)phenoxy]-6-methylbenzonitrile
SMILESCOc1ccc(-c2ccc(Oc3cccc(C)c3C#N)cc2)cc1
InChIInChI=1S/C21H17NO2/c1-15-4-3-5-21(20(15)14-22)24-19-12-8-17(9-13-19)16-6-10-18(23-2)11-7-16/h3-13H,1-2H3
InChIKeyAHYPCLIEHYXAJC-UHFFFAOYSA-N
XLogP5.33
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.37
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile
CID 170296414
ethane;methane;2-[4-[(4-methoxyphenyl)methyl]phenoxy]-6-methylbenzonitrile
CID 160793966
2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid
CID 161234578
2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile
CID 155642413
2,6-diphenoxybenzonitrile
CID 71353957
2-(methoxymethoxy)-6-methylbenzonitrile
CID 58963842
2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]benzonitrile
CID 58185886
methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate
CID 167528549
2-fluoro-6-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]benzonitrile
CID 51202751
2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile
CID 21062512
[4-[3-(4-acetyloxyphenoxy)-2-cyanophenoxy]phenyl] acetate
CID 70429042
2-chloro-6-(4-iodophenoxy)benzonitrile
CID 60701773

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)phenoxy]-6-methylbenzonitrile?
The IUPAC name of 2-[4-(4-methoxyphenyl)phenoxy]-6-methylbenzonitrile (CID 59383233) is 2-[4-(4-methoxyphenyl)phenoxy]-6-methylbenzonitrile.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)phenoxy]-6-methylbenzonitrile?
The canonical SMILES for 2-[4-(4-methoxyphenyl)phenoxy]-6-methylbenzonitrile is COc1ccc(-c2ccc(Oc3cccc(C)c3C#N)cc2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)phenoxy]-6-methylbenzonitrile?
The InChIKey is AHYPCLIEHYXAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2/c1-15-4-3-5-21(20(15)14-22)24-19-12-8-17(9-13-19)16-6-10-18(23-2)11-7-16/h3-13H,1-2H3.
What are the key properties of 2-[4-(4-methoxyphenyl)phenoxy]-6-methylbenzonitrile?
2-[4-(4-methoxyphenyl)phenoxy]-6-methylbenzonitrile has a molecular weight of 315.37 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)phenoxy]-6-methylbenzonitrile is sourced from PubChem (CID 59383233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).