2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(2-formylphenoxy)butanoate tetrafluoroborate

C17H21BF4N2O4 — CID 11327143

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(2-formylphenoxy)butanoate tetrafluoroborate
SMILESC[n+]1ccn(CCOC(=O)CCCOc2ccccc2C=O)c1.F[B-](F)(F)F
InChIInChI=1S/C17H21N2O4.BF4/c1-18-8-9-19(14-18)10-12-23-17(21)7-4-11-22-16-6-3-2-5-15(16)13-20;2-1(3,4)5/h2-3,5-6,8-9,13-14H,4,7,10-12H2,1H3;/q+1;-1
InChIKeyRCRCPXLKSIRNJX-UHFFFAOYSA-N
MW404.17 g/mol
LogP2.83
Rot. Bonds9

About 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(2-formylphenoxy)butanoate tetrafluoroborate

2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(2-formylphenoxy)butanoate tetrafluoroborate (PubChem CID 11327143) has the molecular formula C17H21BF4N2O4 and a molecular weight of 404.17 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(2-formylphenoxy)butanoate tetrafluoroborate.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(2-formylphenoxy)butanoate tetrafluoroborate
PubChem CID11327143
Molecular FormulaC17H21BF4N2O4
Molecular Weight404.17 g/mol
Exact Mass404.15
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(2-formylphenoxy)butanoate tetrafluoroborate
SMILESC[n+]1ccn(CCOC(=O)CCCOc2ccccc2C=O)c1.F[B-](F)(F)F
InChIInChI=1S/C17H21N2O4.BF4/c1-18-8-9-19(14-18)10-12-23-17(21)7-4-11-22-16-6-3-2-5-15(16)13-20;2-1(3,4)5/h2-3,5-6,8-9,13-14H,4,7,10-12H2,1H3;/q+1;-1
InChIKeyRCRCPXLKSIRNJX-UHFFFAOYSA-N
XLogP2.83
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.17
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(2-formylphenoxy)butanoate tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid
CID 132601604
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
2-(diaminomethylideneamino)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate bromide
CID 167663958
2-(3-methylimidazol-3-ium-1-yl)ethyl 2-(3-cyclopentyl-2-hydroxyphenyl)acetate
CID 87471730
bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[3-(3-methylimidazol-3-ium-1-yl)propanoylamino]pentanedioate
CID 101439598
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173
2-(3-methylimidazol-3-ium-1-yl)ethyl 3-phenyl-2-(phenylcarbamothioylamino)propanoate
CID 53259858
2-(4-hydroxybutoxy)benzaldehyde
CID 60773519
2-(3-phenoxypropoxy)benzaldehyde
CID 60665355
methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate
CID 61314466
2-(2-imidazol-1-ylethoxy)benzaldehyde;hydrochloride
CID 75531590
1-decyl-3-methylimidazol-3-ium;rhodium;tetrafluoroborate
CID 11269922

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(2-formylphenoxy)butanoate tetrafluoroborate?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(2-formylphenoxy)butanoate tetrafluoroborate (CID 11327143) is 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(2-formylphenoxy)butanoate tetrafluoroborate.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(2-formylphenoxy)butanoate tetrafluoroborate?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(2-formylphenoxy)butanoate tetrafluoroborate is C[n+]1ccn(CCOC(=O)CCCOc2ccccc2C=O)c1.F[B-](F)(F)F.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(2-formylphenoxy)butanoate tetrafluoroborate?
The InChIKey is RCRCPXLKSIRNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2O4.BF4/c1-18-8-9-19(14-18)10-12-23-17(21)7-4-11-22-16-6-3-2-5-15(16)13-20;2-1(3,4)5/h2-3,5-6,8-9,13-14H,4,7,10-12H2,1H3;/q+1;-1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(2-formylphenoxy)butanoate tetrafluoroborate?
2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(2-formylphenoxy)butanoate tetrafluoroborate has a molecular weight of 404.17 g/mol, XLogP of 2.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(2-formylphenoxy)butanoate tetrafluoroborate is sourced from PubChem (CID 11327143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).