2-[2-(2,3,5-trimethylphenoxy)ethoxy]naphthalene-1-carbonitrile

C22H21NO2 — CID 22681976

IUPAC2-[2-(2,3,5-trimethylphenoxy)ethoxy]naphthalene-1-carbonitrile
SMILESCc1cc(C)c(C)c(OCCOc2ccc3ccccc3c2C#N)c1
InChIInChI=1S/C22H21NO2/c1-15-12-16(2)17(3)22(13-15)25-11-10-24-21-9-8-18-6-4-5-7-19(18)20(21)14-23/h4-9,12-13H,10-11H2,1-3H3
InChIKeySDJZLFDTYFVUGD-UHFFFAOYSA-N
MW331.41 g/mol
LogP5.09
Rot. Bonds5

About 2-[2-(2,3,5-trimethylphenoxy)ethoxy]naphthalene-1-carbonitrile

2-[2-(2,3,5-trimethylphenoxy)ethoxy]naphthalene-1-carbonitrile (PubChem CID 22681976) has the molecular formula C22H21NO2 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-[2-(2,3,5-trimethylphenoxy)ethoxy]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(2,3,5-trimethylphenoxy)ethoxy]naphthalene-1-carbonitrile
PubChem CID22681976
Molecular FormulaC22H21NO2
Molecular Weight331.41 g/mol
Exact Mass331.16
IUPAC Name2-[2-(2,3,5-trimethylphenoxy)ethoxy]naphthalene-1-carbonitrile
SMILESCc1cc(C)c(C)c(OCCOc2ccc3ccccc3c2C#N)c1
InChIInChI=1S/C22H21NO2/c1-15-12-16(2)17(3)22(13-15)25-11-10-24-21-9-8-18-6-4-5-7-19(18)20(21)14-23/h4-9,12-13H,10-11H2,1-3H3
InChIKeySDJZLFDTYFVUGD-UHFFFAOYSA-N
XLogP5.09
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.41
LogP ≤ 55.09
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

2-[2-(3,4-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile
CID 22685831
2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile
CID 20992748
[2-[2-(2,3,5-trimethylphenoxy)ethoxy]naphthalen-1-yl]methanamine
CID 20984389
2-[2-(2-methoxyphenoxy)ethoxy]naphthalene-1-carbonitrile
CID 20994075
2-hexoxynaphthalene-1-carbonitrile
CID 22685453
3-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile
CID 20990181
2-cyano-3-[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987266
3-chloro-5-methoxy-4-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile
CID 20985188
2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile
CID 65257217
2-[2-(2,5-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid
CID 20990513
2-cyano-N-[[4-methoxy-3-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide
CID 22684082
2-[2-(2,3,5-trimethylphenoxy)ethoxy]ethanol
CID 61076408

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3,5-trimethylphenoxy)ethoxy]naphthalene-1-carbonitrile?
The IUPAC name of 2-[2-(2,3,5-trimethylphenoxy)ethoxy]naphthalene-1-carbonitrile (CID 22681976) is 2-[2-(2,3,5-trimethylphenoxy)ethoxy]naphthalene-1-carbonitrile.
What is the SMILES notation for 2-[2-(2,3,5-trimethylphenoxy)ethoxy]naphthalene-1-carbonitrile?
The canonical SMILES for 2-[2-(2,3,5-trimethylphenoxy)ethoxy]naphthalene-1-carbonitrile is Cc1cc(C)c(C)c(OCCOc2ccc3ccccc3c2C#N)c1.
What is the InChIKey of 2-[2-(2,3,5-trimethylphenoxy)ethoxy]naphthalene-1-carbonitrile?
The InChIKey is SDJZLFDTYFVUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-15-12-16(2)17(3)22(13-15)25-11-10-24-21-9-8-18-6-4-5-7-19(18)20(21)14-23/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of 2-[2-(2,3,5-trimethylphenoxy)ethoxy]naphthalene-1-carbonitrile?
2-[2-(2,3,5-trimethylphenoxy)ethoxy]naphthalene-1-carbonitrile has a molecular weight of 331.41 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3,5-trimethylphenoxy)ethoxy]naphthalene-1-carbonitrile is sourced from PubChem (CID 22681976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).