2-[2-(3,4-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile

C21H19NO2 — CID 22685831

IUPAC2-[2-(3,4-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile
SMILESCc1ccc(OCCOc2ccc3ccccc3c2C#N)cc1C
InChIInChI=1S/C21H19NO2/c1-15-7-9-18(13-16(15)2)23-11-12-24-21-10-8-17-5-3-4-6-19(17)20(21)14-22/h3-10,13H,11-12H2,1-2H3
InChIKeyNSZMBFSRLMLAAR-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.79
Rot. Bonds5

About 2-[2-(3,4-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile

2-[2-(3,4-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile (PubChem CID 22685831) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile
PubChem CID22685831
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name2-[2-(3,4-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile
SMILESCc1ccc(OCCOc2ccc3ccccc3c2C#N)cc1C
InChIInChI=1S/C21H19NO2/c1-15-7-9-18(13-16(15)2)23-11-12-24-21-10-8-17-5-3-4-6-19(17)20(21)14-22/h3-10,13H,11-12H2,1-2H3
InChIKeyNSZMBFSRLMLAAR-UHFFFAOYSA-N
XLogP4.79
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(3,4-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile?
The IUPAC name of 2-[2-(3,4-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile (CID 22685831) is 2-[2-(3,4-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile?
The canonical SMILES for 2-[2-(3,4-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile is Cc1ccc(OCCOc2ccc3ccccc3c2C#N)cc1C.
What is the InChIKey of 2-[2-(3,4-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile?
The InChIKey is NSZMBFSRLMLAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2/c1-15-7-9-18(13-16(15)2)23-11-12-24-21-10-8-17-5-3-4-6-19(17)20(21)14-22/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-[2-(3,4-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile?
2-[2-(3,4-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile has a molecular weight of 317.39 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile is sourced from PubChem (CID 22685831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).