2-[2-(4-fluorophenyl)ethyl]-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid

C27H24F2N2O3 — CID 70130758

IUPAC2-[2-(4-fluorophenyl)ethyl]-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COC(Cn2ccnc2)c2ccc(F)cc2)cc1CCc1ccc(F)cc1
InChIInChI=1S/C27H24F2N2O3/c28-23-8-2-19(3-9-23)1-5-22-15-20(4-12-25(22)27(32)33)17-34-26(16-31-14-13-30-18-31)21-6-10-24(29)11-7-21/h2-4,6-15,18,26H,1,5,16-17H2,(H,32,33)
InChIKeyXIHHZQWYPQZKNM-UHFFFAOYSA-N
MW462.50 g/mol
LogP5.60
Rot. Bonds10

About 2-[2-(4-fluorophenyl)ethyl]-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid

2-[2-(4-fluorophenyl)ethyl]-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid (PubChem CID 70130758) has the molecular formula C27H24F2N2O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid
PubChem CID70130758
Molecular FormulaC27H24F2N2O3
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COC(Cn2ccnc2)c2ccc(F)cc2)cc1CCc1ccc(F)cc1
InChIInChI=1S/C27H24F2N2O3/c28-23-8-2-19(3-9-23)1-5-22-15-20(4-12-25(22)27(32)33)17-34-26(16-31-14-13-30-18-31)21-6-10-24(29)11-7-21/h2-4,6-15,18,26H,1,5,16-17H2,(H,32,33)
InChIKeyXIHHZQWYPQZKNM-UHFFFAOYSA-N
XLogP5.60
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]imidazole
CID 21443191
5-[[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoic acid
CID 70157075
methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57176847
4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid
CID 167507029
1-[2-(4-fluorophenyl)-2-phenylethyl]imidazole
CID 14211259
1-[2-(3-bromophenyl)-2-phenylmethoxyethyl]imidazole
CID 155549556
1-[4-(4-fluorophenyl)-2-undecoxybutyl]imidazole
CID 21415077
1-[4-(4-fluorophenyl)-2-octoxybutyl]imidazole
CID 21415280
9-(2-imidazol-1-yl-1-phenylethoxy)nonan-2-one
CID 142869426
1-(4-fluorophenyl)-2-imidazol-1-ylethanamine
CID 16787972
2-[2-(4-fluorophenyl)ethyl]benzoic acid
CID 22015801
(2-imidazol-1-yl-1-phenylethyl) acetate
CID 3242727

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid (CID 70130758) is 2-[2-(4-fluorophenyl)ethyl]-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid is O=C(O)c1ccc(COC(Cn2ccnc2)c2ccc(F)cc2)cc1CCc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid?
The InChIKey is XIHHZQWYPQZKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O3/c28-23-8-2-19(3-9-23)1-5-22-15-20(4-12-25(22)27(32)33)17-34-26(16-31-14-13-30-18-31)21-6-10-24(29)11-7-21/h2-4,6-15,18,26H,1,5,16-17H2,(H,32,33).
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid?
2-[2-(4-fluorophenyl)ethyl]-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid has a molecular weight of 462.50 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethyl]-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid is sourced from PubChem (CID 70130758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).