ethyl 2-[4-[(3-benzoylimidazol-1-ium-1-yl)methyl]phenoxy]-2-methylpropanoate bromide

C23H25BrN2O4 — CID 88723076

IUPACethyl 2-[4-[(3-benzoylimidazol-1-ium-1-yl)methyl]phenoxy]-2-methylpropanoate bromide
SMILESCCOC(=O)C(C)(C)Oc1ccc(C[n+]2ccn(C(=O)c3ccccc3)c2)cc1.[Br-]
InChIInChI=1S/C23H25N2O4.BrH/c1-4-28-22(27)23(2,3)29-20-12-10-18(11-13-20)16-24-14-15-25(17-24)21(26)19-8-6-5-7-9-19;/h5-15,17H,4,16H2,1-3H3;1H/q+1;/p-1
InChIKeyNWMNQYLCXXEPEV-UHFFFAOYSA-M
MW473.37 g/mol
LogP0.24
Rot. Bonds7

About ethyl 2-[4-[(3-benzoylimidazol-1-ium-1-yl)methyl]phenoxy]-2-methylpropanoate bromide

ethyl 2-[4-[(3-benzoylimidazol-1-ium-1-yl)methyl]phenoxy]-2-methylpropanoate bromide (PubChem CID 88723076) has the molecular formula C23H25BrN2O4 and a molecular weight of 473.37 g/mol. Its IUPAC name is ethyl 2-[4-[(3-benzoylimidazol-1-ium-1-yl)methyl]phenoxy]-2-methylpropanoate bromide.

Molecular Properties

Compound Nameethyl 2-[4-[(3-benzoylimidazol-1-ium-1-yl)methyl]phenoxy]-2-methylpropanoate bromide
PubChem CID88723076
Molecular FormulaC23H25BrN2O4
Molecular Weight473.37 g/mol
Exact Mass472.10
IUPAC Nameethyl 2-[4-[(3-benzoylimidazol-1-ium-1-yl)methyl]phenoxy]-2-methylpropanoate bromide
SMILESCCOC(=O)C(C)(C)Oc1ccc(C[n+]2ccn(C(=O)c3ccccc3)c2)cc1.[Br-]
InChIInChI=1S/C23H25N2O4.BrH/c1-4-28-22(27)23(2,3)29-20-12-10-18(11-13-20)16-24-14-15-25(17-24)21(26)19-8-6-5-7-9-19;/h5-15,17H,4,16H2,1-3H3;1H/q+1;/p-1
InChIKeyNWMNQYLCXXEPEV-UHFFFAOYSA-M
XLogP0.24
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol
CID 159600538
ethyl 2-[4-(2-amino-2-oxoethyl)phenoxy]-2-methylpropanoate
CID 156541205
ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate
CID 69099777
ethyl 2-methyl-2-[4-[2-(3-phenylbut-2-enoylamino)ethyl]phenoxy]propanoate
CID 70613150
ethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate
CID 10549831
ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate
CID 159171684
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid
CID 67548633

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3-benzoylimidazol-1-ium-1-yl)methyl]phenoxy]-2-methylpropanoate bromide?
The IUPAC name of ethyl 2-[4-[(3-benzoylimidazol-1-ium-1-yl)methyl]phenoxy]-2-methylpropanoate bromide (CID 88723076) is ethyl 2-[4-[(3-benzoylimidazol-1-ium-1-yl)methyl]phenoxy]-2-methylpropanoate bromide.
What is the SMILES notation for ethyl 2-[4-[(3-benzoylimidazol-1-ium-1-yl)methyl]phenoxy]-2-methylpropanoate bromide?
The canonical SMILES for ethyl 2-[4-[(3-benzoylimidazol-1-ium-1-yl)methyl]phenoxy]-2-methylpropanoate bromide is CCOC(=O)C(C)(C)Oc1ccc(C[n+]2ccn(C(=O)c3ccccc3)c2)cc1.[Br-].
What is the InChIKey of ethyl 2-[4-[(3-benzoylimidazol-1-ium-1-yl)methyl]phenoxy]-2-methylpropanoate bromide?
The InChIKey is NWMNQYLCXXEPEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N2O4.BrH/c1-4-28-22(27)23(2,3)29-20-12-10-18(11-13-20)16-24-14-15-25(17-24)21(26)19-8-6-5-7-9-19;/h5-15,17H,4,16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-[4-[(3-benzoylimidazol-1-ium-1-yl)methyl]phenoxy]-2-methylpropanoate bromide?
ethyl 2-[4-[(3-benzoylimidazol-1-ium-1-yl)methyl]phenoxy]-2-methylpropanoate bromide has a molecular weight of 473.37 g/mol, XLogP of 0.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3-benzoylimidazol-1-ium-1-yl)methyl]phenoxy]-2-methylpropanoate bromide is sourced from PubChem (CID 88723076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).