[4-(benzimidazol-1-ylmethyl)phenoxy]-phenylborinic acid

C20H17BN2O2 — CID 166027355

IUPAC[4-(benzimidazol-1-ylmethyl)phenoxy]-phenylborinic acid
SMILESOB(Oc1ccc(Cn2cnc3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C20H17BN2O2/c24-21(17-6-2-1-3-7-17)25-18-12-10-16(11-13-18)14-23-15-22-19-8-4-5-9-20(19)23/h1-13,15,24H,14H2
InChIKeyZSZLWHLTBKVOIL-UHFFFAOYSA-N
MW328.18 g/mol
LogP2.85
Rot. Bonds5

About [4-(benzimidazol-1-ylmethyl)phenoxy]-phenylborinic acid

[4-(benzimidazol-1-ylmethyl)phenoxy]-phenylborinic acid (PubChem CID 166027355) has the molecular formula C20H17BN2O2 and a molecular weight of 328.18 g/mol. Its IUPAC name is [4-(benzimidazol-1-ylmethyl)phenoxy]-phenylborinic acid.

Molecular Properties

Compound Name[4-(benzimidazol-1-ylmethyl)phenoxy]-phenylborinic acid
PubChem CID166027355
Molecular FormulaC20H17BN2O2
Molecular Weight328.18 g/mol
Exact Mass328.14
IUPAC Name[4-(benzimidazol-1-ylmethyl)phenoxy]-phenylborinic acid
SMILESOB(Oc1ccc(Cn2cnc3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C20H17BN2O2/c24-21(17-6-2-1-3-7-17)25-18-12-10-16(11-13-18)14-23-15-22-19-8-4-5-9-20(19)23/h1-13,15,24H,14H2
InChIKeyZSZLWHLTBKVOIL-UHFFFAOYSA-N
XLogP2.85
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(benzimidazol-1-ylmethyl)phenol
CID 6498815
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 62447048
1-[(1-benzylimidazol-2-yl)methyl]benzimidazole
CID 174431389
1-[[4-(1-methoxyethenyl)phenyl]methyl]benzimidazole
CID 143780945
1-[(3,5-dichlorophenyl)methyl]benzimidazole
CID 150699532
[4-[(5-methoxyimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
CID 169006245
3-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 48962776
1-benzyl-5-methoxybenzimidazole
CID 10900689
4-(benzimidazol-1-ylmethyl)benzenecarboximidamide
CID 24694539
[4-[(5-cyanoimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
CID 169006263
1-[(3-phenylphenyl)methyl]benzimidazole
CID 53320325
1-[[4-[(2S)-butan-2-yl]phenyl]methyl]benzimidazole
CID 40698685

Frequently Asked Questions

What is the IUPAC name of [4-(benzimidazol-1-ylmethyl)phenoxy]-phenylborinic acid?
The IUPAC name of [4-(benzimidazol-1-ylmethyl)phenoxy]-phenylborinic acid (CID 166027355) is [4-(benzimidazol-1-ylmethyl)phenoxy]-phenylborinic acid.
What is the SMILES notation for [4-(benzimidazol-1-ylmethyl)phenoxy]-phenylborinic acid?
The canonical SMILES for [4-(benzimidazol-1-ylmethyl)phenoxy]-phenylborinic acid is OB(Oc1ccc(Cn2cnc3ccccc32)cc1)c1ccccc1.
What is the InChIKey of [4-(benzimidazol-1-ylmethyl)phenoxy]-phenylborinic acid?
The InChIKey is ZSZLWHLTBKVOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BN2O2/c24-21(17-6-2-1-3-7-17)25-18-12-10-16(11-13-18)14-23-15-22-19-8-4-5-9-20(19)23/h1-13,15,24H,14H2.
What are the key properties of [4-(benzimidazol-1-ylmethyl)phenoxy]-phenylborinic acid?
[4-(benzimidazol-1-ylmethyl)phenoxy]-phenylborinic acid has a molecular weight of 328.18 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzimidazol-1-ylmethyl)phenoxy]-phenylborinic acid is sourced from PubChem (CID 166027355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).