4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate

C23H31F2N2O3+ — CID 57463267

IUPAC4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate
SMILESCc1n(CCCCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCCC(F)(F)C2)cc[n+]1C
InChIInChI=1S/C23H31F2N2O3/c1-18-26(2)14-15-27(18)13-6-7-16-30-21(28)23(29,19-9-4-3-5-10-19)20-11-8-12-22(24,25)17-20/h3-5,9-10,14-15,20,29H,6-8,11-13,16-17H2,1-2H3/q+1/t20-,23+/m1/s1
InChIKeyOINYDCXIUFRNHG-OFNKIYASSA-N
MW421.51 g/mol
LogP3.66
Rot. Bonds8

About 4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate

4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate (PubChem CID 57463267) has the molecular formula C23H31F2N2O3+ and a molecular weight of 421.51 g/mol. Its IUPAC name is 4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate
PubChem CID57463267
Molecular FormulaC23H31F2N2O3+
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC Name4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate
SMILESCc1n(CCCCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCCC(F)(F)C2)cc[n+]1C
InChIInChI=1S/C23H31F2N2O3/c1-18-26(2)14-15-27(18)13-6-7-16-30-21(28)23(29,19-9-4-3-5-10-19)20-11-8-12-22(24,25)17-20/h3-5,9-10,14-15,20,29H,6-8,11-13,16-17H2,1-2H3/q+1/t20-,23+/m1/s1
InChIKeyOINYDCXIUFRNHG-OFNKIYASSA-N
XLogP3.66
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463266
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 57463237
2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753730
4-(3-benzyl-2-methylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 25006439
3-(2-methyl-3-pentylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463345
3-(3-butyl-2-methylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463343
3-[3-[(4-bromophenyl)methyl]-2-methylimidazol-3-ium-1-yl]propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 25004316
2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463331
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate
CID 57434272
3-(2-methyl-3-propan-2-ylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 25002556
2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate iodide
CID 24753642
2-(2-methyl-3-pentylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 25003985

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of 4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate (CID 57463267) is 4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for 4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate is Cc1n(CCCCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCCC(F)(F)C2)cc[n+]1C.
What is the InChIKey of 4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate?
The InChIKey is OINYDCXIUFRNHG-OFNKIYASSA-N. The full InChI is InChI=1S/C23H31F2N2O3/c1-18-26(2)14-15-27(18)13-6-7-16-30-21(28)23(29,19-9-4-3-5-10-19)20-11-8-12-22(24,25)17-20/h3-5,9-10,14-15,20,29H,6-8,11-13,16-17H2,1-2H3/q+1/t20-,23+/m1/s1.
What are the key properties of 4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate?
4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate has a molecular weight of 421.51 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 57463267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).