3-[4-(1H-imidazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

C18H23BN2O3 — CID 170802079

IUPAC3-[4-(1H-imidazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCC1(C)OB(C(=Cc2ccc(-c3cnc[nH]3)cc2)CO)OC1(C)C
InChIInChI=1S/C18H23BN2O3/c1-17(2)18(3,4)24-19(23-17)15(11-22)9-13-5-7-14(8-6-13)16-10-20-12-21-16/h5-10,12,22H,11H2,1-4H3,(H,20,21)
InChIKeyLXUXOXYRGJAZIO-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.08
Rot. Bonds4

About 3-[4-(1H-imidazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

3-[4-(1H-imidazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (PubChem CID 170802079) has the molecular formula C18H23BN2O3 and a molecular weight of 326.21 g/mol. Its IUPAC name is 3-[4-(1H-imidazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-[4-(1H-imidazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
PubChem CID170802079
Molecular FormulaC18H23BN2O3
Molecular Weight326.21 g/mol
Exact Mass326.18
IUPAC Name3-[4-(1H-imidazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCC1(C)OB(C(=Cc2ccc(-c3cnc[nH]3)cc2)CO)OC1(C)C
InChIInChI=1S/C18H23BN2O3/c1-17(2)18(3,4)24-19(23-17)15(11-22)9-13-5-7-14(8-6-13)16-10-20-12-21-16/h5-10,12,22H,11H2,1-4H3,(H,20,21)
InChIKeyLXUXOXYRGJAZIO-UHFFFAOYSA-N
XLogP3.08
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(1H-imidazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol 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

3-(4-ethenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800993
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-en-1-ol
CID 170802327
3-[4-(1H-pyrazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803707
3-[4-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801280
3-(1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800826
3-(4-benzylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802449
5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-3-ol
CID 170800946
4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide
CID 170801808
3-(1H-imidazol-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170813860
3-(4-bromo-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802351
3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802293
2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170801540

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-imidazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The IUPAC name of 3-[4-(1H-imidazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (CID 170802079) is 3-[4-(1H-imidazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.
What is the SMILES notation for 3-[4-(1H-imidazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The canonical SMILES for 3-[4-(1H-imidazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is CC1(C)OB(C(=Cc2ccc(-c3cnc[nH]3)cc2)CO)OC1(C)C.
What is the InChIKey of 3-[4-(1H-imidazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The InChIKey is LXUXOXYRGJAZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O3/c1-17(2)18(3,4)24-19(23-17)15(11-22)9-13-5-7-14(8-6-13)16-10-20-12-21-16/h5-10,12,22H,11H2,1-4H3,(H,20,21).
What are the key properties of 3-[4-(1H-imidazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
3-[4-(1H-imidazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol has a molecular weight of 326.21 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-imidazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is sourced from PubChem (CID 170802079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).