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

C17H23BN2O3 — CID 58585908

IUPAC1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]imidazole
SMILESCn1cnc(COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1
InChIInChI=1S/C17H23BN2O3/c1-16(2)17(3,4)23-18(22-16)13-6-8-15(9-7-13)21-11-14-10-20(5)12-19-14/h6-10,12H,11H2,1-5H3
InChIKeyIIFRQRUWNLCTBF-UHFFFAOYSA-N
MW314.19 g/mol
LogP2.30
Rot. Bonds4

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

1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]imidazole (PubChem CID 58585908) has the molecular formula C17H23BN2O3 and a molecular weight of 314.19 g/mol. Its IUPAC name is 1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]imidazole.

Molecular Properties

Compound Name1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]imidazole
PubChem CID58585908
Molecular FormulaC17H23BN2O3
Molecular Weight314.19 g/mol
Exact Mass314.18
IUPAC Name1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]imidazole
SMILESCn1cnc(COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1
InChIInChI=1S/C17H23BN2O3/c1-16(2)17(3,4)23-18(22-16)13-6-8-15(9-7-13)21-11-14-10-20(5)12-19-14/h6-10,12H,11H2,1-5H3
InChIKeyIIFRQRUWNLCTBF-UHFFFAOYSA-N
XLogP2.30
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]imidazole?
The IUPAC name of 1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]imidazole (CID 58585908) is 1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]imidazole.
What is the SMILES notation for 1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]imidazole?
The canonical SMILES for 1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]imidazole is Cn1cnc(COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1.
What is the InChIKey of 1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]imidazole?
The InChIKey is IIFRQRUWNLCTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O3/c1-16(2)17(3,4)23-18(22-16)13-6-8-15(9-7-13)21-11-14-10-20(5)12-19-14/h6-10,12H,11H2,1-5H3.
What are the key properties of 1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]imidazole?
1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]imidazole has a molecular weight of 314.19 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]imidazole is sourced from PubChem (CID 58585908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).