4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile

C16H15NO3 — CID 7707174

IUPAC4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
SMILESCOc1cc(OC)cc(OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C16H15NO3/c1-18-14-7-15(19-2)9-16(8-14)20-11-13-5-3-12(10-17)4-6-13/h3-9H,11H2,1-2H3
InChIKeyKULJQCWRBYAHCE-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.15
Rot. Bonds5

About 4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile

4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile (PubChem CID 7707174) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
PubChem CID7707174
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
SMILESCOc1cc(OC)cc(OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C16H15NO3/c1-18-14-7-15(19-2)9-16(8-14)20-11-13-5-3-12(10-17)4-6-13/h3-9H,11H2,1-2H3
InChIKeyKULJQCWRBYAHCE-UHFFFAOYSA-N
XLogP3.15
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
3-[(3-amino-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile
CID 103566547
3-[(6-chloro-3-pyridinyl)methoxy]-5-methoxybenzonitrile
CID 103566677
3-formyl-5-[(4-methoxyphenyl)methoxy]benzonitrile
CID 87548973
3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile
CID 103566793
3-[(3-bromophenyl)methoxy]-5-methoxybenzonitrile
CID 103567180
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
1-[(4-iodophenyl)methoxy]-3,5-dimethoxybenzene
CID 65490326
4-[(3,5-dimethoxyphenoxy)methyl]aniline
CID 43589819
4-[[3-(bromomethyl)-5-phenylmethoxyphenoxy]methyl]benzonitrile
CID 19995075
4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile
CID 43141537
4-[(4-iodophenoxy)methyl]benzonitrile
CID 7694615

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile?
The IUPAC name of 4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile (CID 7707174) is 4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile.
What is the SMILES notation for 4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile?
The canonical SMILES for 4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile is COc1cc(OC)cc(OCc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile?
The InChIKey is KULJQCWRBYAHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-18-14-7-15(19-2)9-16(8-14)20-11-13-5-3-12(10-17)4-6-13/h3-9H,11H2,1-2H3.
What are the key properties of 4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile?
4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile has a molecular weight of 269.30 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile is sourced from PubChem (CID 7707174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).