(4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone

C36H38BBrN6O5 — CID 161070151

IUPAC(4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-n2cnc(C)c2)cc1.CC(=O)c1ccc(B(O)O)cc1.Cc1cn(-c2ccc(C(=O)CBr)cc2)cn1.Cc1cnc[nH]1
InChIInChI=1S/C12H11BrN2O.C12H12N2O.C8H9BO3.C4H6N2/c1-9-7-15(8-14-9)11-4-2-10(3-5-11)12(16)6-13;1-9-7-14(8-13-9)12-5-3-11(4-6-12)10(2)15;1-6(10)7-2-4-8(5-3-7)9(11)12;1-4-2-5-3-6-4/h2-5,7-8H,6H2,1H3;3-8H,1-2H3;2-5,11-12H,1H3;2-3H,1H3,(H,5,6)
InChIKeyUENYMKVTHROIML-UHFFFAOYSA-N
MW725.45 g/mol
LogP5.43
Rot. Bonds7

About (4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone

(4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone (PubChem CID 161070151) has the molecular formula C36H38BBrN6O5 and a molecular weight of 725.45 g/mol. Its IUPAC name is (4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name(4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone
PubChem CID161070151
Molecular FormulaC36H38BBrN6O5
Molecular Weight725.45 g/mol
Exact Mass724.22
IUPAC Name(4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-n2cnc(C)c2)cc1.CC(=O)c1ccc(B(O)O)cc1.Cc1cn(-c2ccc(C(=O)CBr)cc2)cn1.Cc1cnc[nH]1
InChIInChI=1S/C12H11BrN2O.C12H12N2O.C8H9BO3.C4H6N2/c1-9-7-15(8-14-9)11-4-2-10(3-5-11)12(16)6-13;1-9-7-14(8-13-9)12-5-3-11(4-6-12)10(2)15;1-6(10)7-2-4-8(5-3-7)9(11)12;1-4-2-5-3-6-4/h2-5,7-8H,6H2,1H3;3-8H,1-2H3;2-5,11-12H,1H3;2-3H,1H3,(H,5,6)
InChIKeyUENYMKVTHROIML-UHFFFAOYSA-N
XLogP5.43
TPSA155.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.45
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone?
The IUPAC name of (4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone (CID 161070151) is (4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone.
What is the SMILES notation for (4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone?
The canonical SMILES for (4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone is CC(=O)c1ccc(-n2cnc(C)c2)cc1.CC(=O)c1ccc(B(O)O)cc1.Cc1cn(-c2ccc(C(=O)CBr)cc2)cn1.Cc1cnc[nH]1.
What is the InChIKey of (4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone?
The InChIKey is UENYMKVTHROIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O.C12H12N2O.C8H9BO3.C4H6N2/c1-9-7-15(8-14-9)11-4-2-10(3-5-11)12(16)6-13;1-9-7-14(8-13-9)12-5-3-11(4-6-12)10(2)15;1-6(10)7-2-4-8(5-3-7)9(11)12;1-4-2-5-3-6-4/h2-5,7-8H,6H2,1H3;3-8H,1-2H3;2-5,11-12H,1H3;2-3H,1H3,(H,5,6).
What are the key properties of (4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone?
(4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone has a molecular weight of 725.45 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl)boronic acid;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole;1-[4-(4-methylimidazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 161070151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).