1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride

C23H22BrClN2O3 — CID 172933936

IUPAC1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride
SMILESCl.OC(COc1ccc(Br)cc1)Cn1c(COc2ccccc2)nc2ccccc21
InChIInChI=1S/C23H21BrN2O3.ClH/c24-17-10-12-20(13-11-17)28-15-18(27)14-26-22-9-5-4-8-21(22)25-23(26)16-29-19-6-2-1-3-7-19;/h1-13,18,27H,14-16H2;1H
InChIKeySZBUNTSRRPEUFM-UHFFFAOYSA-N
MW489.80 g/mol
LogP5.24
Rot. Bonds8

About 1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride

1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride (PubChem CID 172933936) has the molecular formula C23H22BrClN2O3 and a molecular weight of 489.80 g/mol. Its IUPAC name is 1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride
PubChem CID172933936
Molecular FormulaC23H22BrClN2O3
Molecular Weight489.80 g/mol
Exact Mass488.05
IUPAC Name1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride
SMILESCl.OC(COc1ccc(Br)cc1)Cn1c(COc2ccccc2)nc2ccccc21
InChIInChI=1S/C23H21BrN2O3.ClH/c24-17-10-12-20(13-11-17)28-15-18(27)14-26-22-9-5-4-8-21(22)25-23(26)16-29-19-6-2-1-3-7-19;/h1-13,18,27H,14-16H2;1H
InChIKeySZBUNTSRRPEUFM-UHFFFAOYSA-N
XLogP5.24
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.80
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 172933925
1-(4-methylphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol
CID 43837450
1-[2-(phenoxymethyl)benzimidazol-1-yl]-3-propan-2-yloxypropan-2-ol
CID 110882964
(2S)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 1317864
1-(3,5-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
CID 46270267
1-(2-benzylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol;hydrochloride
CID 172933757
1-(4-methylphenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
CID 156620697
(2R)-1-(2-ethylbenzimidazol-1-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 27408227
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 156620738
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol
CID 156620755
(2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 34363876
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 1151095

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride?
The IUPAC name of 1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride (CID 172933936) is 1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride is Cl.OC(COc1ccc(Br)cc1)Cn1c(COc2ccccc2)nc2ccccc21.
What is the InChIKey of 1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride?
The InChIKey is SZBUNTSRRPEUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O3.ClH/c24-17-10-12-20(13-11-17)28-15-18(27)14-26-22-9-5-4-8-21(22)25-23(26)16-29-19-6-2-1-3-7-19;/h1-13,18,27H,14-16H2;1H.
What are the key properties of 1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride?
1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride has a molecular weight of 489.80 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride is sourced from PubChem (CID 172933936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).