1-(4-nitrophenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol

C26H27N3O5 — CID 156620722

IUPAC1-(4-nitrophenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
SMILESCc1cc(C)c(OCc2nc3ccccc3n2CC(O)COc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C26H27N3O5/c1-17-12-18(2)26(19(3)13-17)34-16-25-27-23-6-4-5-7-24(23)28(25)14-21(30)15-33-22-10-8-20(9-11-22)29(31)32/h4-13,21,30H,14-16H2,1-3H3
InChIKeyGXTQROMOYOFMBI-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.89
Rot. Bonds9

About 1-(4-nitrophenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol

1-(4-nitrophenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol (PubChem CID 156620722) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 1-(4-nitrophenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-nitrophenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
PubChem CID156620722
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name1-(4-nitrophenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
SMILESCc1cc(C)c(OCc2nc3ccccc3n2CC(O)COc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C26H27N3O5/c1-17-12-18(2)26(19(3)13-17)34-16-25-27-23-6-4-5-7-24(23)28(25)14-21(30)15-33-22-10-8-20(9-11-22)29(31)32/h4-13,21,30H,14-16H2,1-3H3
InChIKeyGXTQROMOYOFMBI-UHFFFAOYSA-N
XLogP4.89
TPSA99.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 156620754
1-(4-methylphenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
CID 156620697
1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 156620652
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
1-(4-methylphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol
CID 43837450
1-(1-phenylpropoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
CID 156620726
1-(3,5-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
CID 46270267
1-[2-[(2,4-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol
CID 156620787
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 156620728
1-(4-methoxyphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 172933925
1-(2-benzylsulfanylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 23800426

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol?
The IUPAC name of 1-(4-nitrophenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol (CID 156620722) is 1-(4-nitrophenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-nitrophenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-nitrophenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol is Cc1cc(C)c(OCc2nc3ccccc3n2CC(O)COc2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of 1-(4-nitrophenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol?
The InChIKey is GXTQROMOYOFMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-17-12-18(2)26(19(3)13-17)34-16-25-27-23-6-4-5-7-24(23)28(25)14-21(30)15-33-22-10-8-20(9-11-22)29(31)32/h4-13,21,30H,14-16H2,1-3H3.
What are the key properties of 1-(4-nitrophenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol?
1-(4-nitrophenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol has a molecular weight of 461.52 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 156620722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).