4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile

C21H24BNO3 — CID 113249372

IUPAC4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCc1ccc(C#N)cc1
InChIInChI=1S/C21H24BNO3/c1-15-12-18(22-25-20(2,3)21(4,5)26-22)10-11-19(15)24-14-17-8-6-16(13-23)7-9-17/h6-12H,14H2,1-5H3
InChIKeyDQEOSQKTOHDZIU-UHFFFAOYSA-N
MW349.24 g/mol
LogP3.74
Rot. Bonds4

About 4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile

4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile (PubChem CID 113249372) has the molecular formula C21H24BNO3 and a molecular weight of 349.24 g/mol. Its IUPAC name is 4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile
PubChem CID113249372
Molecular FormulaC21H24BNO3
Molecular Weight349.24 g/mol
Exact Mass349.18
IUPAC Name4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCc1ccc(C#N)cc1
InChIInChI=1S/C21H24BNO3/c1-15-12-18(22-25-20(2,3)21(4,5)26-22)10-11-19(15)24-14-17-8-6-16(13-23)7-9-17/h6-12H,14H2,1-5H3
InChIKeyDQEOSQKTOHDZIU-UHFFFAOYSA-N
XLogP3.74
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile (CID 113249372) is 4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile?
The InChIKey is DQEOSQKTOHDZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BNO3/c1-15-12-18(22-25-20(2,3)21(4,5)26-22)10-11-19(15)24-14-17-8-6-16(13-23)7-9-17/h6-12H,14H2,1-5H3.
What are the key properties of 4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile?
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile has a molecular weight of 349.24 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 113249372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).