4-hydroxy-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-imidazol-2-one

C16H21BN2O4 — CID 90831655

IUPAC4-hydroxy-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-imidazol-2-one
SMILESCC1(C)OB(c2cccc(Cn3c(O)c[nH]c3=O)c2)OC1(C)C
InChIInChI=1S/C16H21BN2O4/c1-15(2)16(3,4)23-17(22-15)12-7-5-6-11(8-12)10-19-13(20)9-18-14(19)21/h5-9,20H,10H2,1-4H3,(H,18,21)
InChIKeyXOFDTFQETCJHSC-UHFFFAOYSA-N
MW316.17 g/mol
LogP1.23
Rot. Bonds3

About 4-hydroxy-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-imidazol-2-one

4-hydroxy-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-imidazol-2-one (PubChem CID 90831655) has the molecular formula C16H21BN2O4 and a molecular weight of 316.17 g/mol. Its IUPAC name is 4-hydroxy-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-imidazol-2-one
PubChem CID90831655
Molecular FormulaC16H21BN2O4
Molecular Weight316.17 g/mol
Exact Mass316.16
IUPAC Name4-hydroxy-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-imidazol-2-one
SMILESCC1(C)OB(c2cccc(Cn3c(O)c[nH]c3=O)c2)OC1(C)C
InChIInChI=1S/C16H21BN2O4/c1-15(2)16(3,4)23-17(22-15)12-7-5-6-11(8-12)10-19-13(20)9-18-14(19)21/h5-9,20H,10H2,1-4H3,(H,18,21)
InChIKeyXOFDTFQETCJHSC-UHFFFAOYSA-N
XLogP1.23
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 51.23
H-Bond Donors ≤ 52
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 4-hydroxy-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-imidazol-2-one?
The IUPAC name of 4-hydroxy-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-imidazol-2-one (CID 90831655) is 4-hydroxy-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-imidazol-2-one.
What is the SMILES notation for 4-hydroxy-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-imidazol-2-one?
The canonical SMILES for 4-hydroxy-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-imidazol-2-one is CC1(C)OB(c2cccc(Cn3c(O)c[nH]c3=O)c2)OC1(C)C.
What is the InChIKey of 4-hydroxy-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-imidazol-2-one?
The InChIKey is XOFDTFQETCJHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O4/c1-15(2)16(3,4)23-17(22-15)12-7-5-6-11(8-12)10-19-13(20)9-18-14(19)21/h5-9,20H,10H2,1-4H3,(H,18,21).
What are the key properties of 4-hydroxy-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-imidazol-2-one?
4-hydroxy-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-imidazol-2-one has a molecular weight of 316.17 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-imidazol-2-one is sourced from PubChem (CID 90831655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).