1-[3-[(4-ethenylphenyl)methyl]-2H-imidazol-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydroiodide

C22H27IN2O3 — CID 174057907

IUPAC1-[3-[(4-ethenylphenyl)methyl]-2H-imidazol-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydroiodide
SMILESC=Cc1ccc(CN2C=CN(CC(O)COc3ccc(OC)cc3)C2)cc1.I
InChIInChI=1S/C22H26N2O3.HI/c1-3-18-4-6-19(7-5-18)14-23-12-13-24(17-23)15-20(25)16-27-22-10-8-21(26-2)9-11-22;/h3-13,20,25H,1,14-17H2,2H3;1H
InChIKeyGOFIJZIFGZILGA-UHFFFAOYSA-N
MW494.37 g/mol
LogP3.94
Rot. Bonds9

About 1-[3-[(4-ethenylphenyl)methyl]-2H-imidazol-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydroiodide

1-[3-[(4-ethenylphenyl)methyl]-2H-imidazol-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydroiodide (PubChem CID 174057907) has the molecular formula C22H27IN2O3 and a molecular weight of 494.37 g/mol. Its IUPAC name is 1-[3-[(4-ethenylphenyl)methyl]-2H-imidazol-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydroiodide.

Molecular Properties

Compound Name1-[3-[(4-ethenylphenyl)methyl]-2H-imidazol-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydroiodide
PubChem CID174057907
Molecular FormulaC22H27IN2O3
Molecular Weight494.37 g/mol
Exact Mass494.11
IUPAC Name1-[3-[(4-ethenylphenyl)methyl]-2H-imidazol-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydroiodide
SMILESC=Cc1ccc(CN2C=CN(CC(O)COc3ccc(OC)cc3)C2)cc1.I
InChIInChI=1S/C22H26N2O3.HI/c1-3-18-4-6-19(7-5-18)14-23-12-13-24(17-23)15-20(25)16-27-22-10-8-21(26-2)9-11-22;/h3-13,20,25H,1,14-17H2,2H3;1H
InChIKeyGOFIJZIFGZILGA-UHFFFAOYSA-N
XLogP3.94
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenoxy)-3-(3-ethyl-2H-imidazol-1-yl)propan-2-ol
CID 121335161
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 55466655
1-(4-methoxyphenoxy)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3388778
1-[(4-ethenylphenyl)methyl]-3-methyl-2H-imidazole
CID 23106819
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
4-ethenylbenzenesulfonic acid;[1-(4-methoxyphenoxy)-3-(3-methyl-2H-imidazol-1-yl)propan-2-yl] 2-methylprop-2-enoate
CID 174057909
1-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpiperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 43001374
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340
1-(4-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 4041027
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-ethenylphenyl)methyl]-2H-imidazol-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydroiodide?
The IUPAC name of 1-[3-[(4-ethenylphenyl)methyl]-2H-imidazol-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydroiodide (CID 174057907) is 1-[3-[(4-ethenylphenyl)methyl]-2H-imidazol-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydroiodide.
What is the SMILES notation for 1-[3-[(4-ethenylphenyl)methyl]-2H-imidazol-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydroiodide?
The canonical SMILES for 1-[3-[(4-ethenylphenyl)methyl]-2H-imidazol-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydroiodide is C=Cc1ccc(CN2C=CN(CC(O)COc3ccc(OC)cc3)C2)cc1.I.
What is the InChIKey of 1-[3-[(4-ethenylphenyl)methyl]-2H-imidazol-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydroiodide?
The InChIKey is GOFIJZIFGZILGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3.HI/c1-3-18-4-6-19(7-5-18)14-23-12-13-24(17-23)15-20(25)16-27-22-10-8-21(26-2)9-11-22;/h3-13,20,25H,1,14-17H2,2H3;1H.
What are the key properties of 1-[3-[(4-ethenylphenyl)methyl]-2H-imidazol-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydroiodide?
1-[3-[(4-ethenylphenyl)methyl]-2H-imidazol-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydroiodide has a molecular weight of 494.37 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-ethenylphenyl)methyl]-2H-imidazol-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydroiodide is sourced from PubChem (CID 174057907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).