methyl 3-(1H-imidazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C17H21BN2O4 — CID 172645036

IUPACmethyl 3-(1H-imidazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(-c2ncc[nH]2)c1
InChIInChI=1S/C17H21BN2O4/c1-16(2)17(3,4)24-18(23-16)13-7-6-11(15(21)22-5)10-12(13)14-19-8-9-20-14/h6-10H,1-5H3,(H,19,20)
InChIKeyXTXNBJLJQPJQAA-UHFFFAOYSA-N
MW328.18 g/mol
LogP2.16
Rot. Bonds3

About methyl 3-(1H-imidazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 3-(1H-imidazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 172645036) has the molecular formula C17H21BN2O4 and a molecular weight of 328.18 g/mol. Its IUPAC name is methyl 3-(1H-imidazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(1H-imidazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID172645036
Molecular FormulaC17H21BN2O4
Molecular Weight328.18 g/mol
Exact Mass328.16
IUPAC Namemethyl 3-(1H-imidazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(-c2ncc[nH]2)c1
InChIInChI=1S/C17H21BN2O4/c1-16(2)17(3,4)24-18(23-16)13-7-6-11(15(21)22-5)10-12(13)14-19-8-9-20-14/h6-10H,1-5H3,(H,19,20)
InChIKeyXTXNBJLJQPJQAA-UHFFFAOYSA-N
XLogP2.16
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153360804
methyl 3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142525365
2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole
CID 172644171
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 58553362
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole
CID 172644599
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 53216766
methyl 3-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 90206955
5-iodo-4-methoxy-1H-pyrazole;methane;methyl 3-(4-methoxy-1H-pyrazol-5-yl)-4-methylbenzoate;methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 159803881
methyl 4-fluoro-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 166595124
methyl 1-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylate
CID 75487474
methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 101466332

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-imidazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of methyl 3-(1H-imidazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 172645036) is methyl 3-(1H-imidazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for methyl 3-(1H-imidazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for methyl 3-(1H-imidazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(-c2ncc[nH]2)c1.
What is the InChIKey of methyl 3-(1H-imidazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is XTXNBJLJQPJQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BN2O4/c1-16(2)17(3,4)24-18(23-16)13-7-6-11(15(21)22-5)10-12(13)14-19-8-9-20-14/h6-10H,1-5H3,(H,19,20).
What are the key properties of methyl 3-(1H-imidazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
methyl 3-(1H-imidazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 328.18 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-imidazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 172645036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).