2-(4-hexyl-2-hydroxyphenoxy)benzonitrile

C19H21NO2 — CID 71464709

IUPAC2-(4-hexyl-2-hydroxyphenoxy)benzonitrile
SMILESCCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1
InChIInChI=1S/C19H21NO2/c1-2-3-4-5-8-15-11-12-19(17(21)13-15)22-18-10-7-6-9-16(18)14-20/h6-7,9-13,21H,2-5,8H2,1H3
InChIKeyRPZKERMNVCALKE-UHFFFAOYSA-N
MW295.38 g/mol
LogP5.18
Rot. Bonds7

About 2-(4-hexyl-2-hydroxyphenoxy)benzonitrile

2-(4-hexyl-2-hydroxyphenoxy)benzonitrile (PubChem CID 71464709) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-(4-hexyl-2-hydroxyphenoxy)benzonitrile.

Molecular Properties

Compound Name2-(4-hexyl-2-hydroxyphenoxy)benzonitrile
PubChem CID71464709
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name2-(4-hexyl-2-hydroxyphenoxy)benzonitrile
SMILESCCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1
InChIInChI=1S/C19H21NO2/c1-2-3-4-5-8-15-11-12-19(17(21)13-15)22-18-10-7-6-9-16(18)14-20/h6-7,9-13,21H,2-5,8H2,1H3
InChIKeyRPZKERMNVCALKE-UHFFFAOYSA-N
XLogP5.18
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.38
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-hexyl-2-hydroxyphenoxy)benzonitrile 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-(4-hexyl-2-hydroxyphenoxy)benzonitrile?
The IUPAC name of 2-(4-hexyl-2-hydroxyphenoxy)benzonitrile (CID 71464709) is 2-(4-hexyl-2-hydroxyphenoxy)benzonitrile.
What is the SMILES notation for 2-(4-hexyl-2-hydroxyphenoxy)benzonitrile?
The canonical SMILES for 2-(4-hexyl-2-hydroxyphenoxy)benzonitrile is CCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1.
What is the InChIKey of 2-(4-hexyl-2-hydroxyphenoxy)benzonitrile?
The InChIKey is RPZKERMNVCALKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-2-3-4-5-8-15-11-12-19(17(21)13-15)22-18-10-7-6-9-16(18)14-20/h6-7,9-13,21H,2-5,8H2,1H3.
What are the key properties of 2-(4-hexyl-2-hydroxyphenoxy)benzonitrile?
2-(4-hexyl-2-hydroxyphenoxy)benzonitrile has a molecular weight of 295.38 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexyl-2-hydroxyphenoxy)benzonitrile is sourced from PubChem (CID 71464709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).