4-[5-(4-butylphenyl)-1,3,2-dioxaborinan-2-yl]benzonitrile

C20H22BNO2 — CID 14527861

IUPAC4-[5-(4-butylphenyl)-1,3,2-dioxaborinan-2-yl]benzonitrile
SMILESCCCCc1ccc(C2COB(c3ccc(C#N)cc3)OC2)cc1
InChIInChI=1S/C20H22BNO2/c1-2-3-4-16-5-9-18(10-6-16)19-14-23-21(24-15-19)20-11-7-17(13-22)8-12-20/h5-12,19H,2-4,14-15H2,1H3
InChIKeyXLMUTJIBIFYYNN-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.43
Rot. Bonds5

About 4-[5-(4-butylphenyl)-1,3,2-dioxaborinan-2-yl]benzonitrile

4-[5-(4-butylphenyl)-1,3,2-dioxaborinan-2-yl]benzonitrile (PubChem CID 14527861) has the molecular formula C20H22BNO2 and a molecular weight of 319.21 g/mol. Its IUPAC name is 4-[5-(4-butylphenyl)-1,3,2-dioxaborinan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-butylphenyl)-1,3,2-dioxaborinan-2-yl]benzonitrile
PubChem CID14527861
Molecular FormulaC20H22BNO2
Molecular Weight319.21 g/mol
Exact Mass319.17
IUPAC Name4-[5-(4-butylphenyl)-1,3,2-dioxaborinan-2-yl]benzonitrile
SMILESCCCCc1ccc(C2COB(c3ccc(C#N)cc3)OC2)cc1
InChIInChI=1S/C20H22BNO2/c1-2-3-4-16-5-9-18(10-6-16)19-14-23-21(24-15-19)20-11-7-17(13-22)8-12-20/h5-12,19H,2-4,14-15H2,1H3
InChIKeyXLMUTJIBIFYYNN-UHFFFAOYSA-N
XLogP3.43
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[5-(4-butylphenyl)-1,3,2-dioxaborinan-2-yl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-5-(4-hexylphenyl)-1,3,2-dioxaborinane
CID 14527853
4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile
CID 14437609
4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzonitrile
CID 14437607
4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one
CID 70502253
2-(4-butylphenyl)-1,3,2-dioxaborinane
CID 146013904
4-heptylbenzonitrile
CID 575863
4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzonitrile
CID 67894424
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
CID 19983873
5-(4-butylphenyl)-2-phenyl-1,3-dioxane
CID 141451860
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-butylphenyl)-1,3,2-dioxaborinan-2-yl]benzonitrile?
The IUPAC name of 4-[5-(4-butylphenyl)-1,3,2-dioxaborinan-2-yl]benzonitrile (CID 14527861) is 4-[5-(4-butylphenyl)-1,3,2-dioxaborinan-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-butylphenyl)-1,3,2-dioxaborinan-2-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-butylphenyl)-1,3,2-dioxaborinan-2-yl]benzonitrile is CCCCc1ccc(C2COB(c3ccc(C#N)cc3)OC2)cc1.
What is the InChIKey of 4-[5-(4-butylphenyl)-1,3,2-dioxaborinan-2-yl]benzonitrile?
The InChIKey is XLMUTJIBIFYYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BNO2/c1-2-3-4-16-5-9-18(10-6-16)19-14-23-21(24-15-19)20-11-7-17(13-22)8-12-20/h5-12,19H,2-4,14-15H2,1H3.
What are the key properties of 4-[5-(4-butylphenyl)-1,3,2-dioxaborinan-2-yl]benzonitrile?
4-[5-(4-butylphenyl)-1,3,2-dioxaborinan-2-yl]benzonitrile has a molecular weight of 319.21 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-butylphenyl)-1,3,2-dioxaborinan-2-yl]benzonitrile is sourced from PubChem (CID 14527861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).