2-[[4-ethyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxolan-2-yl]methyl]-1H-imidazole

C22H21F3N2O3 — CID 19737392

IUPAC2-[[4-ethyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxolan-2-yl]methyl]-1H-imidazole
SMILESCCC1COC(Cc2ncc[nH]2)(c2ccc(Oc3cccc(C(F)(F)F)c3)cc2)O1
InChIInChI=1S/C22H21F3N2O3/c1-2-17-14-28-21(30-17,13-20-26-10-11-27-20)15-6-8-18(9-7-15)29-19-5-3-4-16(12-19)22(23,24)25/h3-12,17H,2,13-14H2,1H3,(H,26,27)
InChIKeyJSTAUFDKTZOOKF-UHFFFAOYSA-N
MW418.42 g/mol
LogP5.44
Rot. Bonds6

About 2-[[4-ethyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxolan-2-yl]methyl]-1H-imidazole

2-[[4-ethyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxolan-2-yl]methyl]-1H-imidazole (PubChem CID 19737392) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[[4-ethyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxolan-2-yl]methyl]-1H-imidazole.

Molecular Properties

Compound Name2-[[4-ethyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxolan-2-yl]methyl]-1H-imidazole
PubChem CID19737392
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name2-[[4-ethyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxolan-2-yl]methyl]-1H-imidazole
SMILESCCC1COC(Cc2ncc[nH]2)(c2ccc(Oc3cccc(C(F)(F)F)c3)cc2)O1
InChIInChI=1S/C22H21F3N2O3/c1-2-17-14-28-21(30-17,13-20-26-10-11-27-20)15-6-8-18(9-7-15)29-19-5-3-4-16(12-19)22(23,24)25/h3-12,17H,2,13-14H2,1H3,(H,26,27)
InChIKeyJSTAUFDKTZOOKF-UHFFFAOYSA-N
XLogP5.44
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxolan-2-yl]methyl]-1H-imidazole?
The IUPAC name of 2-[[4-ethyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxolan-2-yl]methyl]-1H-imidazole (CID 19737392) is 2-[[4-ethyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxolan-2-yl]methyl]-1H-imidazole.
What is the SMILES notation for 2-[[4-ethyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxolan-2-yl]methyl]-1H-imidazole?
The canonical SMILES for 2-[[4-ethyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxolan-2-yl]methyl]-1H-imidazole is CCC1COC(Cc2ncc[nH]2)(c2ccc(Oc3cccc(C(F)(F)F)c3)cc2)O1.
What is the InChIKey of 2-[[4-ethyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxolan-2-yl]methyl]-1H-imidazole?
The InChIKey is JSTAUFDKTZOOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-2-17-14-28-21(30-17,13-20-26-10-11-27-20)15-6-8-18(9-7-15)29-19-5-3-4-16(12-19)22(23,24)25/h3-12,17H,2,13-14H2,1H3,(H,26,27).
What are the key properties of 2-[[4-ethyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxolan-2-yl]methyl]-1H-imidazole?
2-[[4-ethyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxolan-2-yl]methyl]-1H-imidazole has a molecular weight of 418.42 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxolan-2-yl]methyl]-1H-imidazole is sourced from PubChem (CID 19737392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).