methyl 2-[[4-[2-(4-imidazol-1-ylphenoxy)ethyl]phenoxy]methyl]benzoate

C26H24N2O4 — CID 68869830

IUPACmethyl 2-[[4-[2-(4-imidazol-1-ylphenoxy)ethyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccccc1COc1ccc(CCOc2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C26H24N2O4/c1-30-26(29)25-5-3-2-4-21(25)18-32-24-10-6-20(7-11-24)14-17-31-23-12-8-22(9-13-23)28-16-15-27-19-28/h2-13,15-16,19H,14,17-18H2,1H3
InChIKeyVYOBNKSKDKXSGS-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.86
Rot. Bonds9

About methyl 2-[[4-[2-(4-imidazol-1-ylphenoxy)ethyl]phenoxy]methyl]benzoate

methyl 2-[[4-[2-(4-imidazol-1-ylphenoxy)ethyl]phenoxy]methyl]benzoate (PubChem CID 68869830) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is methyl 2-[[4-[2-(4-imidazol-1-ylphenoxy)ethyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(4-imidazol-1-ylphenoxy)ethyl]phenoxy]methyl]benzoate
PubChem CID68869830
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Namemethyl 2-[[4-[2-(4-imidazol-1-ylphenoxy)ethyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccccc1COc1ccc(CCOc2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C26H24N2O4/c1-30-26(29)25-5-3-2-4-21(25)18-32-24-10-6-20(7-11-24)14-17-31-23-12-8-22(9-13-23)28-16-15-27-19-28/h2-13,15-16,19H,14,17-18H2,1H3
InChIKeyVYOBNKSKDKXSGS-UHFFFAOYSA-N
XLogP4.86
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[2-(4-imidazol-1-ylphenoxy)ethyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 2-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 82975676
1-[4-[(4-imidazol-1-ylphenoxy)methyl]phenyl]imidazole
CID 132544165
2-bromo-N-[4-(4-imidazol-1-ylphenoxy)butyl]benzamide
CID 67693712
methyl 2-[[4-[3-[ethyl(2-pyridin-2-ylethyl)amino]-3-oxopropyl]phenoxy]methyl]benzoate
CID 68872140
2-[(4-fluorophenyl)methoxy]-N-(4-imidazol-1-ylphenyl)benzamide
CID 37187296
(4S)-1-(4-imidazol-1-ylphenyl)-4-(5-methoxy-2-pyridinyl)pentan-2-one
CID 58255261
2-(4-imidazol-1-ylphenoxy)-N-[2-(iodomethyl)phenyl]acetamide
CID 89365128
methyl 2-bromo-4-imidazol-1-ylbenzoate
CID 131555290
methyl 2-[(5-bromo-3-pyridinyl)oxymethyl]benzoate
CID 82976044
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(4-imidazol-1-ylphenyl)benzamide
CID 37182358
methyl 2-[[2-[6-[4-(2-phenylethoxy)phenoxy]-3-pyridinyl]acetyl]amino]benzoate
CID 20602818
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]benzamide
CID 31533303

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(4-imidazol-1-ylphenoxy)ethyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[2-(4-imidazol-1-ylphenoxy)ethyl]phenoxy]methyl]benzoate (CID 68869830) is methyl 2-[[4-[2-(4-imidazol-1-ylphenoxy)ethyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[2-(4-imidazol-1-ylphenoxy)ethyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[2-(4-imidazol-1-ylphenoxy)ethyl]phenoxy]methyl]benzoate is COC(=O)c1ccccc1COc1ccc(CCOc2ccc(-n3ccnc3)cc2)cc1.
What is the InChIKey of methyl 2-[[4-[2-(4-imidazol-1-ylphenoxy)ethyl]phenoxy]methyl]benzoate?
The InChIKey is VYOBNKSKDKXSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-30-26(29)25-5-3-2-4-21(25)18-32-24-10-6-20(7-11-24)14-17-31-23-12-8-22(9-13-23)28-16-15-27-19-28/h2-13,15-16,19H,14,17-18H2,1H3.
What are the key properties of methyl 2-[[4-[2-(4-imidazol-1-ylphenoxy)ethyl]phenoxy]methyl]benzoate?
methyl 2-[[4-[2-(4-imidazol-1-ylphenoxy)ethyl]phenoxy]methyl]benzoate has a molecular weight of 428.49 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(4-imidazol-1-ylphenoxy)ethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 68869830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).