2-but-3-enyl-4,5-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole

C21H29BN2O2 — CID 123217350

IUPAC2-but-3-enyl-4,5-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole
SMILESC=CCCc1nc(C)c(C)n1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H29BN2O2/c1-8-9-13-19-23-15(2)16(3)24(19)18-12-10-11-17(14-18)22-25-20(4,5)21(6,7)26-22/h8,10-12,14H,1,9,13H2,2-7H3
InChIKeyCJEFPMAPSNLUAN-UHFFFAOYSA-N
MW352.29 g/mol
LogP3.91
Rot. Bonds5

About 2-but-3-enyl-4,5-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole

2-but-3-enyl-4,5-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole (PubChem CID 123217350) has the molecular formula C21H29BN2O2 and a molecular weight of 352.29 g/mol. Its IUPAC name is 2-but-3-enyl-4,5-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole.

Molecular Properties

Compound Name2-but-3-enyl-4,5-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole
PubChem CID123217350
Molecular FormulaC21H29BN2O2
Molecular Weight352.29 g/mol
Exact Mass352.23
IUPAC Name2-but-3-enyl-4,5-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole
SMILESC=CCCc1nc(C)c(C)n1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H29BN2O2/c1-8-9-13-19-23-15(2)16(3)24(19)18-12-10-11-17(14-18)22-25-20(4,5)21(6,7)26-22/h8,10-12,14H,1,9,13H2,2-7H3
InChIKeyCJEFPMAPSNLUAN-UHFFFAOYSA-N
XLogP3.91
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-4,5-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole?
The IUPAC name of 2-but-3-enyl-4,5-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole (CID 123217350) is 2-but-3-enyl-4,5-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole.
What is the SMILES notation for 2-but-3-enyl-4,5-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole?
The canonical SMILES for 2-but-3-enyl-4,5-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole is C=CCCc1nc(C)c(C)n1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-but-3-enyl-4,5-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole?
The InChIKey is CJEFPMAPSNLUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BN2O2/c1-8-9-13-19-23-15(2)16(3)24(19)18-12-10-11-17(14-18)22-25-20(4,5)21(6,7)26-22/h8,10-12,14H,1,9,13H2,2-7H3.
What are the key properties of 2-but-3-enyl-4,5-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole?
2-but-3-enyl-4,5-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole has a molecular weight of 352.29 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-4,5-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole is sourced from PubChem (CID 123217350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).