2-(3-methylimidazol-3-ium-1-yl)ethyl 2-(3-cyclopentyl-2-hydroxyphenyl)acetate

C19H25N2O3+ — CID 87471730

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethyl 2-(3-cyclopentyl-2-hydroxyphenyl)acetate
SMILESC[n+]1ccn(CCOC(=O)Cc2cccc(C3CCCC3)c2O)c1
InChIInChI=1S/C19H24N2O3/c1-20-9-10-21(14-20)11-12-24-18(22)13-16-7-4-8-17(19(16)23)15-5-2-3-6-15/h4,7-10,14-15H,2-3,5-6,11-13H2,1H3/p+1
InChIKeyWKIWUXACNRPWGX-UHFFFAOYSA-O
MW329.42 g/mol
LogP2.46
Rot. Bonds6

About 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-(3-cyclopentyl-2-hydroxyphenyl)acetate

2-(3-methylimidazol-3-ium-1-yl)ethyl 2-(3-cyclopentyl-2-hydroxyphenyl)acetate (PubChem CID 87471730) has the molecular formula C19H25N2O3+ and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-(3-cyclopentyl-2-hydroxyphenyl)acetate.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethyl 2-(3-cyclopentyl-2-hydroxyphenyl)acetate
PubChem CID87471730
Molecular FormulaC19H25N2O3+
Molecular Weight329.42 g/mol
Exact Mass329.19
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethyl 2-(3-cyclopentyl-2-hydroxyphenyl)acetate
SMILESC[n+]1ccn(CCOC(=O)Cc2cccc(C3CCCC3)c2O)c1
InChIInChI=1S/C19H24N2O3/c1-20-9-10-21(14-20)11-12-24-18(22)13-16-7-4-8-17(19(16)23)15-5-2-3-6-15/h4,7-10,14-15H,2-3,5-6,11-13H2,1H3/p+1
InChIKeyWKIWUXACNRPWGX-UHFFFAOYSA-O
XLogP2.46
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-Imidazol-1-yl-ethoxy)-phenyl]-acetic acid ethyl ester
CID 13569175
[2-(2-Imidazol-1-yl-ethoxy)-phenyl]-acetic acid
CID 13569189
2-(2-methylimidazol-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 16220187
2-(2-methylimidazol-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753359
2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate;iodide
CID 24753729
2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753730
2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate;iodide
CID 24753731
2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753732
2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 25003620
2-(3-ethyl-2-methylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate;bromide
CID 25003621
2-(3-ethyl-2-methylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 25003622
2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate;bromide
CID 25009122

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-(3-cyclopentyl-2-hydroxyphenyl)acetate?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-(3-cyclopentyl-2-hydroxyphenyl)acetate (CID 87471730) is 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-(3-cyclopentyl-2-hydroxyphenyl)acetate.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-(3-cyclopentyl-2-hydroxyphenyl)acetate?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-(3-cyclopentyl-2-hydroxyphenyl)acetate is C[n+]1ccn(CCOC(=O)Cc2cccc(C3CCCC3)c2O)c1.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-(3-cyclopentyl-2-hydroxyphenyl)acetate?
The InChIKey is WKIWUXACNRPWGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24N2O3/c1-20-9-10-21(14-20)11-12-24-18(22)13-16-7-4-8-17(19(16)23)15-5-2-3-6-15/h4,7-10,14-15H,2-3,5-6,11-13H2,1H3/p+1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-(3-cyclopentyl-2-hydroxyphenyl)acetate?
2-(3-methylimidazol-3-ium-1-yl)ethyl 2-(3-cyclopentyl-2-hydroxyphenyl)acetate has a molecular weight of 329.42 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-(3-cyclopentyl-2-hydroxyphenyl)acetate is sourced from PubChem (CID 87471730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).