2-[(3-methylphenoxy)methyl]-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole

C28H30N2O2 — CID 16997931

IUPAC2-[(3-methylphenoxy)methyl]-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole
SMILESC=CCc1ccccc1OCCCCn1c(COc2cccc(C)c2)nc2ccccc21
InChIInChI=1S/C28H30N2O2/c1-3-11-23-13-4-7-17-27(23)31-19-9-8-18-30-26-16-6-5-15-25(26)29-28(30)21-32-24-14-10-12-22(2)20-24/h3-7,10,12-17,20H,1,8-9,11,18-19,21H2,2H3
InChIKeyTVBXROBHWPWNQD-UHFFFAOYSA-N
MW426.56 g/mol
LogP6.51
Rot. Bonds11

About 2-[(3-methylphenoxy)methyl]-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole

2-[(3-methylphenoxy)methyl]-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole (PubChem CID 16997931) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-[(3-methylphenoxy)methyl]-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole.

Molecular Properties

Compound Name2-[(3-methylphenoxy)methyl]-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole
PubChem CID16997931
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name2-[(3-methylphenoxy)methyl]-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole
SMILESC=CCc1ccccc1OCCCCn1c(COc2cccc(C)c2)nc2ccccc21
InChIInChI=1S/C28H30N2O2/c1-3-11-23-13-4-7-17-27(23)31-19-9-8-18-30-26-16-6-5-15-25(26)29-28(30)21-32-24-14-10-12-22(2)20-24/h3-7,10,12-17,20H,1,8-9,11,18-19,21H2,2H3
InChIKeyTVBXROBHWPWNQD-UHFFFAOYSA-N
XLogP6.51
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methoxyphenoxy)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 16997505
2-[(3-methylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16997901
1-[2-(3-methylphenoxy)ethyl]-2-[(3-methylphenoxy)methyl]benzimidazole
CID 16997881
1-(2-naphthalen-1-yloxyethyl)-2-[(2-prop-2-enylphenoxy)methyl]benzimidazole
CID 18878122
1-[3-(3-methylphenoxy)propyl]-2-(naphthalen-1-yloxymethyl)benzimidazole
CID 16999387
1-(2-methoxyethyl)-2-[(3-methylphenoxy)methyl]benzimidazole
CID 16997947
2-ethyl-1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazole
CID 16996414
2-(methoxymethyl)-1-[3-(3-methylphenoxy)propyl]benzimidazole
CID 3287715
1-[3-(4-ethylphenoxy)propyl]-2-[(3-methylphenoxy)methyl]benzimidazole
CID 16997919
1-[2-(4-chlorophenoxy)ethyl]-2-[(2-prop-2-enylphenoxy)methyl]benzimidazole
CID 18878117
1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole
CID 16998119
2-(2,5-dimethylphenoxy)-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
CID 16986647

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenoxy)methyl]-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole?
The IUPAC name of 2-[(3-methylphenoxy)methyl]-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole (CID 16997931) is 2-[(3-methylphenoxy)methyl]-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole.
What is the SMILES notation for 2-[(3-methylphenoxy)methyl]-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole?
The canonical SMILES for 2-[(3-methylphenoxy)methyl]-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole is C=CCc1ccccc1OCCCCn1c(COc2cccc(C)c2)nc2ccccc21.
What is the InChIKey of 2-[(3-methylphenoxy)methyl]-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole?
The InChIKey is TVBXROBHWPWNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-3-11-23-13-4-7-17-27(23)31-19-9-8-18-30-26-16-6-5-15-25(26)29-28(30)21-32-24-14-10-12-22(2)20-24/h3-7,10,12-17,20H,1,8-9,11,18-19,21H2,2H3.
What are the key properties of 2-[(3-methylphenoxy)methyl]-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole?
2-[(3-methylphenoxy)methyl]-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole has a molecular weight of 426.56 g/mol, XLogP of 6.51, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenoxy)methyl]-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole is sourced from PubChem (CID 16997931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).