2-(3-methyl-2H-imidazol-1-yl)ethyl 4-(4-ethylphenyl)-2,6-difluorobenzoate

C21H22F2N2O2 — CID 90972811

IUPAC2-(3-methyl-2H-imidazol-1-yl)ethyl 4-(4-ethylphenyl)-2,6-difluorobenzoate
SMILESCCc1ccc(-c2cc(F)c(C(=O)OCCN3C=CN(C)C3)c(F)c2)cc1
InChIInChI=1S/C21H22F2N2O2/c1-3-15-4-6-16(7-5-15)17-12-18(22)20(19(23)13-17)21(26)27-11-10-25-9-8-24(2)14-25/h4-9,12-13H,3,10-11,14H2,1-2H3
InChIKeyZMBZBVCWTMHCFW-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.03
Rot. Bonds6

About 2-(3-methyl-2H-imidazol-1-yl)ethyl 4-(4-ethylphenyl)-2,6-difluorobenzoate

2-(3-methyl-2H-imidazol-1-yl)ethyl 4-(4-ethylphenyl)-2,6-difluorobenzoate (PubChem CID 90972811) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-(3-methyl-2H-imidazol-1-yl)ethyl 4-(4-ethylphenyl)-2,6-difluorobenzoate.

Molecular Properties

Compound Name2-(3-methyl-2H-imidazol-1-yl)ethyl 4-(4-ethylphenyl)-2,6-difluorobenzoate
PubChem CID90972811
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name2-(3-methyl-2H-imidazol-1-yl)ethyl 4-(4-ethylphenyl)-2,6-difluorobenzoate
SMILESCCc1ccc(-c2cc(F)c(C(=O)OCCN3C=CN(C)C3)c(F)c2)cc1
InChIInChI=1S/C21H22F2N2O2/c1-3-15-4-6-16(7-5-15)17-12-18(22)20(19(23)13-17)21(26)27-11-10-25-9-8-24(2)14-25/h4-9,12-13H,3,10-11,14H2,1-2H3
InChIKeyZMBZBVCWTMHCFW-UHFFFAOYSA-N
XLogP4.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ammonium, (2-hydroxyethyl)triethyl-, iodide, 4-stilbenecarboxylate
CID 6435673
2-(diethylamino)ethyl 4-[(E)-1,1-difluoronon-2-enyl]benzoate
CID 177849860
2-(Diethylamino)ethyl 4-propan-2-ylbenzoate
CID 36748
2-(5-Phenyl-1,2-dihydroimidazol-3-yl)ethyl 4-(trifluoromethyl)benzoate
CID 20229645
2-(3-Methylimidazolidin-1-yl)ethyl 4-(4-ethylphenyl)-2,6-difluorobenzoate
CID 58693197
2-(Dimethylamino)ethyl 4-ethyl-3-fluoro-5-(2-methoxyethyl)benzoate
CID 59382521
1-(Dimethylamino)ethyl 4-(2,4-difluorophenyl)benzoate
CID 91251599
2-(Dimethylamino)ethyl 4-benzoylbenzoate
CID 679954
2-(Dimethylamino)ethyl 2-(2-phenylethyl)benzoate
CID 26543
Benzoic acid, 4-(4-hexylbenzoyl)-, 2-(dimethylamino)ethyl ester
CID 183966
Ethanaminium, 2-((4-(4-hexylbenzoyl)benzoyl)oxy)-N,N,N-trimethyl-, bromide
CID 183967
triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium
CID 6435674

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2H-imidazol-1-yl)ethyl 4-(4-ethylphenyl)-2,6-difluorobenzoate?
The IUPAC name of 2-(3-methyl-2H-imidazol-1-yl)ethyl 4-(4-ethylphenyl)-2,6-difluorobenzoate (CID 90972811) is 2-(3-methyl-2H-imidazol-1-yl)ethyl 4-(4-ethylphenyl)-2,6-difluorobenzoate.
What is the SMILES notation for 2-(3-methyl-2H-imidazol-1-yl)ethyl 4-(4-ethylphenyl)-2,6-difluorobenzoate?
The canonical SMILES for 2-(3-methyl-2H-imidazol-1-yl)ethyl 4-(4-ethylphenyl)-2,6-difluorobenzoate is CCc1ccc(-c2cc(F)c(C(=O)OCCN3C=CN(C)C3)c(F)c2)cc1.
What is the InChIKey of 2-(3-methyl-2H-imidazol-1-yl)ethyl 4-(4-ethylphenyl)-2,6-difluorobenzoate?
The InChIKey is ZMBZBVCWTMHCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c1-3-15-4-6-16(7-5-15)17-12-18(22)20(19(23)13-17)21(26)27-11-10-25-9-8-24(2)14-25/h4-9,12-13H,3,10-11,14H2,1-2H3.
What are the key properties of 2-(3-methyl-2H-imidazol-1-yl)ethyl 4-(4-ethylphenyl)-2,6-difluorobenzoate?
2-(3-methyl-2H-imidazol-1-yl)ethyl 4-(4-ethylphenyl)-2,6-difluorobenzoate has a molecular weight of 372.42 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2H-imidazol-1-yl)ethyl 4-(4-ethylphenyl)-2,6-difluorobenzoate is sourced from PubChem (CID 90972811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).