(2S)-1-(2,3-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol

C26H28N2O3 — CID 92501255

IUPAC(2S)-1-(2,3-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
SMILESCc1cccc(OCc2nc3ccccc3n2C[C@H](O)COc2cccc(C)c2C)c1
InChIInChI=1S/C26H28N2O3/c1-18-8-6-10-22(14-18)30-17-26-27-23-11-4-5-12-24(23)28(26)15-21(29)16-31-25-13-7-9-19(2)20(25)3/h4-14,21,29H,15-17H2,1-3H3/t21-/m0/s1
InChIKeyVWSPGULONQHNJB-NRFANRHFSA-N
MW416.52 g/mol
LogP4.98
Rot. Bonds8

About (2S)-1-(2,3-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol

(2S)-1-(2,3-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol (PubChem CID 92501255) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is (2S)-1-(2,3-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,3-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
PubChem CID92501255
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name(2S)-1-(2,3-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
SMILESCc1cccc(OCc2nc3ccccc3n2C[C@H](O)COc2cccc(C)c2C)c1
InChIInChI=1S/C26H28N2O3/c1-18-8-6-10-22(14-18)30-17-26-27-23-11-4-5-12-24(23)28(26)15-21(29)16-31-25-13-7-9-19(2)20(25)3/h4-14,21,29H,15-17H2,1-3H3/t21-/m0/s1
InChIKeyVWSPGULONQHNJB-NRFANRHFSA-N
XLogP4.98
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(2,3-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol with MolForge

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Related Compounds

1-(3,5-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
CID 46270267
(2S)-1-(2,3-dimethylphenoxy)-3-(2-ethylbenzimidazol-1-yl)propan-2-ol
CID 92501227
1-(2-benzylbenzimidazol-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol
CID 156620660
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 156620728
1-(2,3-dimethylphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 46270242
1-(4-methylphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol
CID 43837450
1-(4-methoxyphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 172933925
1-(4-methylphenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
CID 156620697
(2R)-1-(3,4-dimethylphenoxy)-3-[2-(methoxymethyl)benzimidazol-1-yl]propan-2-ol
CID 27408285
1-[2-[(2,4-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol
CID 156620787
1-(2,4-dichlorophenoxy)-3-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 172933944
1-[2-(3-methylphenoxy)ethyl]-2-[(3-methylphenoxy)methyl]benzimidazole
CID 16997881

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2,3-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol (CID 92501255) is (2S)-1-(2,3-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2,3-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2,3-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol is Cc1cccc(OCc2nc3ccccc3n2C[C@H](O)COc2cccc(C)c2C)c1.
What is the InChIKey of (2S)-1-(2,3-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol?
The InChIKey is VWSPGULONQHNJB-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-18-8-6-10-22(14-18)30-17-26-27-23-11-4-5-12-24(23)28(26)15-21(29)16-31-25-13-7-9-19(2)20(25)3/h4-14,21,29H,15-17H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-1-(2,3-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol?
(2S)-1-(2,3-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol has a molecular weight of 416.52 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 92501255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).