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

C17H23BN2O4 — CID 123776067

IUPAC4-hydroxy-3-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazol-2-one
SMILESCn1c(O)cn(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1=O
InChIInChI=1S/C17H23BN2O4/c1-16(2)17(3,4)24-18(23-16)13-8-6-12(7-9-13)10-20-11-14(21)19(5)15(20)22/h6-9,11,21H,10H2,1-5H3
InChIKeyNECMUEGMHKGUEM-UHFFFAOYSA-N
MW330.19 g/mol
LogP1.24
Rot. Bonds3

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

4-hydroxy-3-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazol-2-one (PubChem CID 123776067) has the molecular formula C17H23BN2O4 and a molecular weight of 330.19 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazol-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazol-2-one
PubChem CID123776067
Molecular FormulaC17H23BN2O4
Molecular Weight330.19 g/mol
Exact Mass330.18
IUPAC Name4-hydroxy-3-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazol-2-one
SMILESCn1c(O)cn(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1=O
InChIInChI=1S/C17H23BN2O4/c1-16(2)17(3,4)24-18(23-16)13-8-6-12(7-9-13)10-20-11-14(21)19(5)15(20)22/h6-9,11,21H,10H2,1-5H3
InChIKeyNECMUEGMHKGUEM-UHFFFAOYSA-N
XLogP1.24
TPSA65.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-hydroxy-3-methylimidazol-2-one
CID 54295474
2-[4-(chloromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739086
1-(naphthalen-2-ylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 140931483
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68594445
4-benzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one
CID 145438865
2-[4-(2-chloroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176899707
CID 178071001
CID 178071001
3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68571995
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1-oxide
CID 144848834
ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate
CID 175986068
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164
2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione
CID 135078656

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazol-2-one?
The IUPAC name of 4-hydroxy-3-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazol-2-one (CID 123776067) is 4-hydroxy-3-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazol-2-one.
What is the SMILES notation for 4-hydroxy-3-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazol-2-one?
The canonical SMILES for 4-hydroxy-3-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazol-2-one is Cn1c(O)cn(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1=O.
What is the InChIKey of 4-hydroxy-3-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazol-2-one?
The InChIKey is NECMUEGMHKGUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O4/c1-16(2)17(3,4)24-18(23-16)13-8-6-12(7-9-13)10-20-11-14(21)19(5)15(20)22/h6-9,11,21H,10H2,1-5H3.
What are the key properties of 4-hydroxy-3-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazol-2-one?
4-hydroxy-3-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazol-2-one has a molecular weight of 330.19 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 123776067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).