4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile

C17H14N2O2 — CID 114481463

IUPAC4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
SMILESCOc1cc(C#N)ccc1OCc1ccc(C#N)cc1C
InChIInChI=1S/C17H14N2O2/c1-12-7-13(9-18)3-5-15(12)11-21-16-6-4-14(10-19)8-17(16)20-2/h3-8H,11H2,1-2H3
InChIKeyZEMLAXCHVQRHLW-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.33
Rot. Bonds4

About 4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile

4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile (PubChem CID 114481463) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
PubChem CID114481463
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
SMILESCOc1cc(C#N)ccc1OCc1ccc(C#N)cc1C
InChIInChI=1S/C17H14N2O2/c1-12-7-13(9-18)3-5-15(12)11-21-16-6-4-14(10-19)8-17(16)20-2/h3-8H,11H2,1-2H3
InChIKeyZEMLAXCHVQRHLW-UHFFFAOYSA-N
XLogP3.33
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481454
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488
4-[[2-(aminomethyl)-4-methoxyphenoxy]methyl]-3-methylbenzonitrile
CID 114479461
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481490
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114478962
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493
4-[(2,3-difluorophenyl)methoxy]-3-methoxybenzonitrile
CID 43231298
4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile
CID 107699998
4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile
CID 104930204
4-[(4-chlorophenyl)methoxy]-3-methoxybenzonitrile
CID 2240004

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile (CID 114481463) is 4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile is COc1cc(C#N)ccc1OCc1ccc(C#N)cc1C.
What is the InChIKey of 4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile?
The InChIKey is ZEMLAXCHVQRHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-12-7-13(9-18)3-5-15(12)11-21-16-6-4-14(10-19)8-17(16)20-2/h3-8H,11H2,1-2H3.
What are the key properties of 4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile?
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile has a molecular weight of 278.31 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).