4-[4-[3-(2-ethoxyethoxy)propyl]phenyl]benzonitrile

C20H23NO2 — CID 143637420

IUPAC4-[4-[3-(2-ethoxyethoxy)propyl]phenyl]benzonitrile
SMILESCCOCCOCCCc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H23NO2/c1-2-22-14-15-23-13-3-4-17-5-9-19(10-6-17)20-11-7-18(16-21)8-12-20/h5-12H,2-4,13-15H2,1H3
InChIKeyGRZSGMJKZVQQOZ-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.21
Rot. Bonds9

About 4-[4-[3-(2-ethoxyethoxy)propyl]phenyl]benzonitrile

4-[4-[3-(2-ethoxyethoxy)propyl]phenyl]benzonitrile (PubChem CID 143637420) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-[4-[3-(2-ethoxyethoxy)propyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(2-ethoxyethoxy)propyl]phenyl]benzonitrile
PubChem CID143637420
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name4-[4-[3-(2-ethoxyethoxy)propyl]phenyl]benzonitrile
SMILESCCOCCOCCCc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H23NO2/c1-2-22-14-15-23-13-3-4-17-5-9-19(10-6-17)20-11-7-18(16-21)8-12-20/h5-12H,2-4,13-15H2,1H3
InChIKeyGRZSGMJKZVQQOZ-UHFFFAOYSA-N
XLogP4.21
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-ethoxyethoxy)propyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[3-(2-ethoxyethoxy)propyl]phenyl]benzonitrile (CID 143637420) is 4-[4-[3-(2-ethoxyethoxy)propyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(2-ethoxyethoxy)propyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[3-(2-ethoxyethoxy)propyl]phenyl]benzonitrile is CCOCCOCCCc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-[3-(2-ethoxyethoxy)propyl]phenyl]benzonitrile?
The InChIKey is GRZSGMJKZVQQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-2-22-14-15-23-13-3-4-17-5-9-19(10-6-17)20-11-7-18(16-21)8-12-20/h5-12H,2-4,13-15H2,1H3.
What are the key properties of 4-[4-[3-(2-ethoxyethoxy)propyl]phenyl]benzonitrile?
4-[4-[3-(2-ethoxyethoxy)propyl]phenyl]benzonitrile has a molecular weight of 309.41 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-ethoxyethoxy)propyl]phenyl]benzonitrile is sourced from PubChem (CID 143637420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).