4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile

C22H19NO2 — CID 7670232

IUPAC4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile
SMILESCc1cccc(OCCOc2ccc(-c3ccc(C#N)cc3)cc2)c1
InChIInChI=1S/C22H19NO2/c1-17-3-2-4-22(15-17)25-14-13-24-21-11-9-20(10-12-21)19-7-5-18(16-23)6-8-19/h2-12,15H,13-14H2,1H3
InChIKeyPTIIOKHCCRNZBD-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.99
Rot. Bonds6

About 4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile

4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile (PubChem CID 7670232) has the molecular formula C22H19NO2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile
PubChem CID7670232
Molecular FormulaC22H19NO2
Molecular Weight329.40 g/mol
Exact Mass329.14
IUPAC Name4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile
SMILESCc1cccc(OCCOc2ccc(-c3ccc(C#N)cc3)cc2)c1
InChIInChI=1S/C22H19NO2/c1-17-3-2-4-22(15-17)25-14-13-24-21-11-9-20(10-12-21)19-7-5-18(16-23)6-8-19/h2-12,15H,13-14H2,1H3
InChIKeyPTIIOKHCCRNZBD-UHFFFAOYSA-N
XLogP4.99
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243670
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829
4-cyano-N-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 26544504
4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile
CID 129203224
4-[(3-methylphenyl)methoxy]benzonitrile
CID 2226315
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
4-(6-butoxynaphthalen-2-yl)benzonitrile
CID 13450021
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile (CID 7670232) is 4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile is Cc1cccc(OCCOc2ccc(-c3ccc(C#N)cc3)cc2)c1.
What is the InChIKey of 4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile?
The InChIKey is PTIIOKHCCRNZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2/c1-17-3-2-4-22(15-17)25-14-13-24-21-11-9-20(10-12-21)19-7-5-18(16-23)6-8-19/h2-12,15H,13-14H2,1H3.
What are the key properties of 4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile?
4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile has a molecular weight of 329.40 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile is sourced from PubChem (CID 7670232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).