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

C27H24F2N2O3 — CID 70299306

IUPAC2-[2-(4-fluorophenyl)ethyl]-4-[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COCC(c2ccc(F)cc2)c2ncc[nH]2)cc1CCc1ccc(F)cc1
InChIInChI=1S/C27H24F2N2O3/c28-22-8-2-18(3-9-22)1-5-21-15-19(4-12-24(21)27(32)33)16-34-17-25(26-30-13-14-31-26)20-6-10-23(29)11-7-20/h2-4,6-15,25H,1,5,16-17H2,(H,30,31)(H,32,33)
InChIKeyUCRPCSOFHPIFNI-UHFFFAOYSA-N
MW462.50 g/mol
LogP5.52
Rot. Bonds10

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

2-[2-(4-fluorophenyl)ethyl]-4-[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid (PubChem CID 70299306) has the molecular formula C27H24F2N2O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-4-[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-4-[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid
PubChem CID70299306
Molecular FormulaC27H24F2N2O3
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-4-[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COCC(c2ccc(F)cc2)c2ncc[nH]2)cc1CCc1ccc(F)cc1
InChIInChI=1S/C27H24F2N2O3/c28-22-8-2-18(3-9-22)1-5-21-15-19(4-12-24(21)27(32)33)16-34-17-25(26-30-13-14-31-26)20-6-10-23(29)11-7-20/h2-4,6-15,25H,1,5,16-17H2,(H,30,31)(H,32,33)
InChIKeyUCRPCSOFHPIFNI-UHFFFAOYSA-N
XLogP5.52
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-4-[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-4-[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid (CID 70299306) is 2-[2-(4-fluorophenyl)ethyl]-4-[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-4-[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-4-[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid is O=C(O)c1ccc(COCC(c2ccc(F)cc2)c2ncc[nH]2)cc1CCc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-4-[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid?
The InChIKey is UCRPCSOFHPIFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O3/c28-22-8-2-18(3-9-22)1-5-21-15-19(4-12-24(21)27(32)33)16-34-17-25(26-30-13-14-31-26)20-6-10-23(29)11-7-20/h2-4,6-15,25H,1,5,16-17H2,(H,30,31)(H,32,33).
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-4-[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid?
2-[2-(4-fluorophenyl)ethyl]-4-[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid has a molecular weight of 462.50 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethyl]-4-[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethoxy]methyl]benzoic acid is sourced from PubChem (CID 70299306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).