ethyl 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-imidazole-2-carboxylate

C26H20F4N2O3 — CID 68963493

IUPACethyl 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-imidazole-2-carboxylate
SMILESCCOC(=O)c1ncc(-c2ccc(COc3ccc(-c4ccccc4F)c(C(F)(F)F)c3)cc2)[nH]1
InChIInChI=1S/C26H20F4N2O3/c1-2-34-25(33)24-31-14-23(32-24)17-9-7-16(8-10-17)15-35-18-11-12-19(21(13-18)26(28,29)30)20-5-3-4-6-22(20)27/h3-14H,2,15H2,1H3,(H,31,32)
InChIKeyICRZLONCYTUHBC-UHFFFAOYSA-N
MW484.45 g/mol
LogP6.66
Rot. Bonds7

About ethyl 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-imidazole-2-carboxylate

ethyl 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-imidazole-2-carboxylate (PubChem CID 68963493) has the molecular formula C26H20F4N2O3 and a molecular weight of 484.45 g/mol. Its IUPAC name is ethyl 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-imidazole-2-carboxylate
PubChem CID68963493
Molecular FormulaC26H20F4N2O3
Molecular Weight484.45 g/mol
Exact Mass484.14
IUPAC Nameethyl 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-imidazole-2-carboxylate
SMILESCCOC(=O)c1ncc(-c2ccc(COc3ccc(-c4ccccc4F)c(C(F)(F)F)c3)cc2)[nH]1
InChIInChI=1S/C26H20F4N2O3/c1-2-34-25(33)24-31-14-23(32-24)17-9-7-16(8-10-17)15-35-18-11-12-19(21(13-18)26(28,29)30)20-5-3-4-6-22(20)27/h3-14H,2,15H2,1H3,(H,31,32)
InChIKeyICRZLONCYTUHBC-UHFFFAOYSA-N
XLogP6.66
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.45
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-imidazole-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-imidazole-2-carboxylate?
The IUPAC name of ethyl 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-imidazole-2-carboxylate (CID 68963493) is ethyl 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-imidazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-imidazole-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-imidazole-2-carboxylate is CCOC(=O)c1ncc(-c2ccc(COc3ccc(-c4ccccc4F)c(C(F)(F)F)c3)cc2)[nH]1.
What is the InChIKey of ethyl 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-imidazole-2-carboxylate?
The InChIKey is ICRZLONCYTUHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N2O3/c1-2-34-25(33)24-31-14-23(32-24)17-9-7-16(8-10-17)15-35-18-11-12-19(21(13-18)26(28,29)30)20-5-3-4-6-22(20)27/h3-14H,2,15H2,1H3,(H,31,32).
What are the key properties of ethyl 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-imidazole-2-carboxylate?
ethyl 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-imidazole-2-carboxylate has a molecular weight of 484.45 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-imidazole-2-carboxylate is sourced from PubChem (CID 68963493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).