5-[2-(3-fluoro-4-methoxyphenyl)benzimidazol-1-yl]pentylboronic acid

C19H22BFN2O3 — CID 11610087

IUPAC5-[2-(3-fluoro-4-methoxyphenyl)benzimidazol-1-yl]pentylboronic acid
SMILESCOc1ccc(-c2nc3ccccc3n2CCCCCB(O)O)cc1F
InChIInChI=1S/C19H22BFN2O3/c1-26-18-10-9-14(13-15(18)21)19-22-16-7-3-4-8-17(16)23(19)12-6-2-5-11-20(24)25/h3-4,7-10,13,24-25H,2,5-6,11-12H2,1H3
InChIKeyQBELEOXLMDSAPF-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.49
Rot. Bonds8

About 5-[2-(3-fluoro-4-methoxyphenyl)benzimidazol-1-yl]pentylboronic acid

5-[2-(3-fluoro-4-methoxyphenyl)benzimidazol-1-yl]pentylboronic acid (PubChem CID 11610087) has the molecular formula C19H22BFN2O3 and a molecular weight of 356.21 g/mol. Its IUPAC name is 5-[2-(3-fluoro-4-methoxyphenyl)benzimidazol-1-yl]pentylboronic acid.

Molecular Properties

Compound Name5-[2-(3-fluoro-4-methoxyphenyl)benzimidazol-1-yl]pentylboronic acid
PubChem CID11610087
Molecular FormulaC19H22BFN2O3
Molecular Weight356.21 g/mol
Exact Mass356.17
IUPAC Name5-[2-(3-fluoro-4-methoxyphenyl)benzimidazol-1-yl]pentylboronic acid
SMILESCOc1ccc(-c2nc3ccccc3n2CCCCCB(O)O)cc1F
InChIInChI=1S/C19H22BFN2O3/c1-26-18-10-9-14(13-15(18)21)19-22-16-7-3-4-8-17(16)23(19)12-6-2-5-11-20(24)25/h3-4,7-10,13,24-25H,2,5-6,11-12H2,1H3
InChIKeyQBELEOXLMDSAPF-UHFFFAOYSA-N
XLogP3.49
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dicyclohexyl-2-[2-(3-fluoro-4-methoxyphenyl)benzimidazol-1-yl]acetamide
CID 175290003
2-(3,4-dimethoxyphenyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 17001455
2-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)benzimidazole
CID 2946907
2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole
CID 17001460
1-[4-(2-methoxyphenoxy)butyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001362
2-(4-fluorophenyl)-1-hexadecylbenzimidazole
CID 19243176
2-(4-fluorophenyl)-1-hexylbenzimidazole
CID 19243183
2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole
CID 102531556
2-(3-methoxyphenyl)-1-pentylbenzimidazole
CID 17001673
5-[2-(4-methoxyphenyl)benzimidazol-1-yl]pentanoic acid
CID 57458903
2-(4-fluorophenyl)-1-pentylbenzimidazole
CID 19243184
2-(3-bromophenyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole
CID 17001900

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-fluoro-4-methoxyphenyl)benzimidazol-1-yl]pentylboronic acid?
The IUPAC name of 5-[2-(3-fluoro-4-methoxyphenyl)benzimidazol-1-yl]pentylboronic acid (CID 11610087) is 5-[2-(3-fluoro-4-methoxyphenyl)benzimidazol-1-yl]pentylboronic acid.
What is the SMILES notation for 5-[2-(3-fluoro-4-methoxyphenyl)benzimidazol-1-yl]pentylboronic acid?
The canonical SMILES for 5-[2-(3-fluoro-4-methoxyphenyl)benzimidazol-1-yl]pentylboronic acid is COc1ccc(-c2nc3ccccc3n2CCCCCB(O)O)cc1F.
What is the InChIKey of 5-[2-(3-fluoro-4-methoxyphenyl)benzimidazol-1-yl]pentylboronic acid?
The InChIKey is QBELEOXLMDSAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BFN2O3/c1-26-18-10-9-14(13-15(18)21)19-22-16-7-3-4-8-17(16)23(19)12-6-2-5-11-20(24)25/h3-4,7-10,13,24-25H,2,5-6,11-12H2,1H3.
What are the key properties of 5-[2-(3-fluoro-4-methoxyphenyl)benzimidazol-1-yl]pentylboronic acid?
5-[2-(3-fluoro-4-methoxyphenyl)benzimidazol-1-yl]pentylboronic acid has a molecular weight of 356.21 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluoro-4-methoxyphenyl)benzimidazol-1-yl]pentylboronic acid is sourced from PubChem (CID 11610087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).