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

C25H25N3O5 — CID 156620754

IUPAC1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol
SMILESCc1cccc(C)c1OCc1nc2ccccc2n1CC(O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H25N3O5/c1-17-6-5-7-18(2)25(17)33-16-24-26-22-8-3-4-9-23(22)27(24)14-20(29)15-32-21-12-10-19(11-13-21)28(30)31/h3-13,20,29H,14-16H2,1-2H3
InChIKeyLGAROORQULGVRE-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.58
Rot. Bonds9

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

1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol (PubChem CID 156620754) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol
PubChem CID156620754
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol
SMILESCc1cccc(C)c1OCc1nc2ccccc2n1CC(O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H25N3O5/c1-17-6-5-7-18(2)25(17)33-16-24-26-22-8-3-4-9-23(22)27(24)14-20(29)15-32-21-12-10-19(11-13-21)28(30)31/h3-13,20,29H,14-16H2,1-2H3
InChIKeyLGAROORQULGVRE-UHFFFAOYSA-N
XLogP4.58
TPSA99.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.58
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-(4-nitrophenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
CID 156620722
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-ethylphenoxy)propan-2-ol
CID 156620755
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-(2-methylphenoxy)propan-2-ol
CID 156620728
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-(4-methylphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol
CID 43837450
(2S)-1-(2,6-dimethylphenoxy)-3-(2-ethylbenzimidazol-1-yl)propan-2-ol
CID 40532798
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
1-(2,4-dichlorophenoxy)-3-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 172933944
1-(2-cyclohexylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 138960197

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol (CID 156620754) is 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol is Cc1cccc(C)c1OCc1nc2ccccc2n1CC(O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol?
The InChIKey is LGAROORQULGVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-17-6-5-7-18(2)25(17)33-16-24-26-22-8-3-4-9-23(22)27(24)14-20(29)15-32-21-12-10-19(11-13-21)28(30)31/h3-13,20,29H,14-16H2,1-2H3.
What are the key properties of 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol?
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol has a molecular weight of 447.49 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 156620754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).