2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid

C25H20F2N2O3 — CID 70209332

IUPAC2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COC(Cc2ncc[nH]2)c2ccc(F)cc2)cc1-c1ccc(F)cc1
InChIInChI=1S/C25H20F2N2O3/c26-19-6-2-17(3-7-19)22-13-16(1-10-21(22)25(30)31)15-32-23(14-24-28-11-12-29-24)18-4-8-20(27)9-5-18/h1-13,23H,14-15H2,(H,28,29)(H,30,31)
InChIKeyGSPSIVLHPZNEMD-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.55
Rot. Bonds8

About 2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid

2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid (PubChem CID 70209332) has the molecular formula C25H20F2N2O3 and a molecular weight of 434.44 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid
PubChem CID70209332
Molecular FormulaC25H20F2N2O3
Molecular Weight434.44 g/mol
Exact Mass434.14
IUPAC Name2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COC(Cc2ncc[nH]2)c2ccc(F)cc2)cc1-c1ccc(F)cc1
InChIInChI=1S/C25H20F2N2O3/c26-19-6-2-17(3-7-19)22-13-16(1-10-21(22)25(30)31)15-32-23(14-24-28-11-12-29-24)18-4-8-20(27)9-5-18/h1-13,23H,14-15H2,(H,28,29)(H,30,31)
InChIKeyGSPSIVLHPZNEMD-UHFFFAOYSA-N
XLogP5.55
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid?
The IUPAC name of 2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid (CID 70209332) is 2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid is O=C(O)c1ccc(COC(Cc2ncc[nH]2)c2ccc(F)cc2)cc1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid?
The InChIKey is GSPSIVLHPZNEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O3/c26-19-6-2-17(3-7-19)22-13-16(1-10-21(22)25(30)31)15-32-23(14-24-28-11-12-29-24)18-4-8-20(27)9-5-18/h1-13,23H,14-15H2,(H,28,29)(H,30,31).
What are the key properties of 2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid?
2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid has a molecular weight of 434.44 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid is sourced from PubChem (CID 70209332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).