2-[(2-methoxyphenoxy)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole

C27H28N2O3 — CID 16997505

IUPAC2-[(2-methoxyphenoxy)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
SMILESC=CCc1ccccc1OCCCn1c(COc2ccccc2OC)nc2ccccc21
InChIInChI=1S/C27H28N2O3/c1-3-11-21-12-4-7-15-24(21)31-19-10-18-29-23-14-6-5-13-22(23)28-27(29)20-32-26-17-9-8-16-25(26)30-2/h3-9,12-17H,1,10-11,18-20H2,2H3
InChIKeyVQNBINCDFBFGIE-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.82
Rot. Bonds11

About 2-[(2-methoxyphenoxy)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole

2-[(2-methoxyphenoxy)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole (PubChem CID 16997505) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[(2-methoxyphenoxy)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name2-[(2-methoxyphenoxy)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
PubChem CID16997505
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name2-[(2-methoxyphenoxy)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
SMILESC=CCc1ccccc1OCCCn1c(COc2ccccc2OC)nc2ccccc21
InChIInChI=1S/C27H28N2O3/c1-3-11-21-12-4-7-15-24(21)31-19-10-18-29-23-14-6-5-13-22(23)28-27(29)20-32-26-17-9-8-16-25(26)30-2/h3-9,12-17H,1,10-11,18-20H2,2H3
InChIKeyVQNBINCDFBFGIE-UHFFFAOYSA-N
XLogP5.82
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(2-naphthalen-1-yloxyethyl)-2-[(2-prop-2-enylphenoxy)methyl]benzimidazole
CID 18878122
2-[(3-methylphenoxy)methyl]-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole
CID 16997931
2-ethyl-1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazole
CID 16996414
1-(2-methylpropyl)-2-[(2-prop-2-enylphenoxy)methyl]benzimidazole
CID 18878080
2-[(2-methoxyphenoxy)methyl]-1-(4-phenoxybutyl)benzimidazole
CID 16997524
2-(4-methoxyphenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 17001338
2-[(4-phenylphenyl)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 16987427
1-[2-(4-chlorophenoxy)ethyl]-2-[(2-prop-2-enylphenoxy)methyl]benzimidazole
CID 18878117
2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole
CID 16998009
3,4-dimethoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990971
1-[2-(2-methoxyphenoxy)ethyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997731
2-methoxy-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
CID 17006611

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenoxy)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole?
The IUPAC name of 2-[(2-methoxyphenoxy)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole (CID 16997505) is 2-[(2-methoxyphenoxy)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 2-[(2-methoxyphenoxy)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole?
The canonical SMILES for 2-[(2-methoxyphenoxy)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole is C=CCc1ccccc1OCCCn1c(COc2ccccc2OC)nc2ccccc21.
What is the InChIKey of 2-[(2-methoxyphenoxy)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole?
The InChIKey is VQNBINCDFBFGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-3-11-21-12-4-7-15-24(21)31-19-10-18-29-23-14-6-5-13-22(23)28-27(29)20-32-26-17-9-8-16-25(26)30-2/h3-9,12-17H,1,10-11,18-20H2,2H3.
What are the key properties of 2-[(2-methoxyphenoxy)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole?
2-[(2-methoxyphenoxy)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole has a molecular weight of 428.53 g/mol, XLogP of 5.82, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenoxy)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 16997505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).