2-[3-(cyclopropylmethyl)-2-methylimidazol-3-ium-1-yl]ethyl 2,2-bis(4-fluorophenyl)-2-hydroxyacetate

C24H25F2N2O3+ — CID 25007921

IUPAC2-[3-(cyclopropylmethyl)-2-methylimidazol-3-ium-1-yl]ethyl 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
SMILESCc1n(CCOC(=O)C(O)(c2ccc(F)cc2)c2ccc(F)cc2)cc[n+]1CC1CC1
InChIInChI=1S/C24H25F2N2O3/c1-17-27(12-13-28(17)16-18-2-3-18)14-15-31-23(29)24(30,19-4-8-21(25)9-5-19)20-6-10-22(26)11-7-20/h4-13,18,30H,2-3,14-16H2,1H3/q+1
InChIKeyWCMXMZZEKGZIRH-UHFFFAOYSA-N
MW427.47 g/mol
LogP3.25
Rot. Bonds8

About 2-[3-(cyclopropylmethyl)-2-methylimidazol-3-ium-1-yl]ethyl 2,2-bis(4-fluorophenyl)-2-hydroxyacetate

2-[3-(cyclopropylmethyl)-2-methylimidazol-3-ium-1-yl]ethyl 2,2-bis(4-fluorophenyl)-2-hydroxyacetate (PubChem CID 25007921) has the molecular formula C24H25F2N2O3+ and a molecular weight of 427.47 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethyl)-2-methylimidazol-3-ium-1-yl]ethyl 2,2-bis(4-fluorophenyl)-2-hydroxyacetate.

Molecular Properties

Compound Name2-[3-(cyclopropylmethyl)-2-methylimidazol-3-ium-1-yl]ethyl 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
PubChem CID25007921
Molecular FormulaC24H25F2N2O3+
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name2-[3-(cyclopropylmethyl)-2-methylimidazol-3-ium-1-yl]ethyl 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
SMILESCc1n(CCOC(=O)C(O)(c2ccc(F)cc2)c2ccc(F)cc2)cc[n+]1CC1CC1
InChIInChI=1S/C24H25F2N2O3/c1-17-27(12-13-28(17)16-18-2-3-18)14-15-31-23(29)24(30,19-4-8-21(25)9-5-19)20-6-10-22(26)11-7-20/h4-13,18,30H,2-3,14-16H2,1H3/q+1
InChIKeyWCMXMZZEKGZIRH-UHFFFAOYSA-N
XLogP3.25
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.25
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-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl 2-hydroxy-2,2-bis(3-methylphenyl)acetate
CID 57452772
2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463331
2-(2-methyl-3-pentylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 25003985
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-[(4-bromophenyl)methyl]-2-methylimidazol-3-ium-1-yl]propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 25004316
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 57463237
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
4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463266
2-(cyclobutylmethyl)-3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoic acid
CID 103974834
(1-methylcyclopropyl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
CID 150729585
2-[(1R,3S)-3-[3-(2-ethoxyethyl)-2-methylimidazol-1-ium-1-yl]cyclopentyl]-2,2-diphenylacetamide bromide
CID 87512745

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethyl)-2-methylimidazol-3-ium-1-yl]ethyl 2,2-bis(4-fluorophenyl)-2-hydroxyacetate?
The IUPAC name of 2-[3-(cyclopropylmethyl)-2-methylimidazol-3-ium-1-yl]ethyl 2,2-bis(4-fluorophenyl)-2-hydroxyacetate (CID 25007921) is 2-[3-(cyclopropylmethyl)-2-methylimidazol-3-ium-1-yl]ethyl 2,2-bis(4-fluorophenyl)-2-hydroxyacetate.
What is the SMILES notation for 2-[3-(cyclopropylmethyl)-2-methylimidazol-3-ium-1-yl]ethyl 2,2-bis(4-fluorophenyl)-2-hydroxyacetate?
The canonical SMILES for 2-[3-(cyclopropylmethyl)-2-methylimidazol-3-ium-1-yl]ethyl 2,2-bis(4-fluorophenyl)-2-hydroxyacetate is Cc1n(CCOC(=O)C(O)(c2ccc(F)cc2)c2ccc(F)cc2)cc[n+]1CC1CC1.
What is the InChIKey of 2-[3-(cyclopropylmethyl)-2-methylimidazol-3-ium-1-yl]ethyl 2,2-bis(4-fluorophenyl)-2-hydroxyacetate?
The InChIKey is WCMXMZZEKGZIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N2O3/c1-17-27(12-13-28(17)16-18-2-3-18)14-15-31-23(29)24(30,19-4-8-21(25)9-5-19)20-6-10-22(26)11-7-20/h4-13,18,30H,2-3,14-16H2,1H3/q+1.
What are the key properties of 2-[3-(cyclopropylmethyl)-2-methylimidazol-3-ium-1-yl]ethyl 2,2-bis(4-fluorophenyl)-2-hydroxyacetate?
2-[3-(cyclopropylmethyl)-2-methylimidazol-3-ium-1-yl]ethyl 2,2-bis(4-fluorophenyl)-2-hydroxyacetate has a molecular weight of 427.47 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethyl)-2-methylimidazol-3-ium-1-yl]ethyl 2,2-bis(4-fluorophenyl)-2-hydroxyacetate is sourced from PubChem (CID 25007921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).