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

C20H22BNO3 — CID 156594432

IUPAC2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile
SMILESCC1(C)OB(c2ccccc2OCc2ccccc2C#N)OC1(C)C
InChIInChI=1S/C20H22BNO3/c1-19(2)20(3,4)25-21(24-19)17-11-7-8-12-18(17)23-14-16-10-6-5-9-15(16)13-22/h5-12H,14H2,1-4H3
InChIKeyAKTLQBWKQBGKHM-UHFFFAOYSA-N
MW335.21 g/mol
LogP3.44
Rot. Bonds4

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

2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile (PubChem CID 156594432) has the molecular formula C20H22BNO3 and a molecular weight of 335.21 g/mol. Its IUPAC name is 2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile
PubChem CID156594432
Molecular FormulaC20H22BNO3
Molecular Weight335.21 g/mol
Exact Mass335.17
IUPAC Name2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile
SMILESCC1(C)OB(c2ccccc2OCc2ccccc2C#N)OC1(C)C
InChIInChI=1S/C20H22BNO3/c1-19(2)20(3,4)25-21(24-19)17-11-7-8-12-18(17)23-14-16-10-6-5-9-15(16)13-22/h5-12H,14H2,1-4H3
InChIKeyAKTLQBWKQBGKHM-UHFFFAOYSA-N
XLogP3.44
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile
CID 166595484
2-[(2-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688243
4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine
CID 67417952
[2-[(2-cyanophenyl)methoxy]phenyl]boronic acid
CID 43145286
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonitrile
CID 130141690
2-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43080642
4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 134820584
2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile
CID 122386147
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415751
2-[2-(ethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661646
2-[[2-amino-5-(dimethylamino)phenoxy]methyl]benzonitrile
CID 79589430
2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
CID 47214179

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile (CID 156594432) is 2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile is CC1(C)OB(c2ccccc2OCc2ccccc2C#N)OC1(C)C.
What is the InChIKey of 2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile?
The InChIKey is AKTLQBWKQBGKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BNO3/c1-19(2)20(3,4)25-21(24-19)17-11-7-8-12-18(17)23-14-16-10-6-5-9-15(16)13-22/h5-12H,14H2,1-4H3.
What are the key properties of 2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile?
2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile has a molecular weight of 335.21 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 156594432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).