4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile

C21H17NO2 — CID 129203224

IUPAC4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile
SMILESCc1ccc(OCOc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C21H17NO2/c1-16-2-10-20(11-3-16)23-15-24-21-12-8-19(9-13-21)18-6-4-17(14-22)5-7-18/h2-13H,15H2,1H3
InChIKeyAHUYSLAPLRYNHQ-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.95
Rot. Bonds5

About 4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile

4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile (PubChem CID 129203224) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile
PubChem CID129203224
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile
SMILESCc1ccc(OCOc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C21H17NO2/c1-16-2-10-20(11-3-16)23-15-24-21-12-8-19(9-13-21)18-6-4-17(14-22)5-7-18/h2-13H,15H2,1H3
InChIKeyAHUYSLAPLRYNHQ-UHFFFAOYSA-N
XLogP4.95
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[4-(bromomethoxy)phenyl]benzonitrile
CID 174243414
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile
CID 7670232
4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile
CID 82178368
4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile
CID 70154357
4-(4-hex-2-enoxyphenyl)benzonitrile
CID 54202434
methane;1-methyl-4-[2-(4-methylphenoxy)ethoxy]benzene;bis(1-methyl-4-[(4-methylphenoxy)methoxy]benzene)
CID 161180549
4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile
CID 118260658
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile
CID 70154203
4-[(4-phenylphenoxy)methyl]benzonitrile
CID 7919523
4-[4-(cyclopentylmethoxy)phenyl]benzonitrile
CID 10039177

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile (CID 129203224) is 4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile is Cc1ccc(OCOc2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile?
The InChIKey is AHUYSLAPLRYNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2/c1-16-2-10-20(11-3-16)23-15-24-21-12-8-19(9-13-21)18-6-4-17(14-22)5-7-18/h2-13H,15H2,1H3.
What are the key properties of 4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile?
4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile has a molecular weight of 315.37 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile is sourced from PubChem (CID 129203224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).