5-[4-[2-(4-fluorophenyl)phenyl]-3-[1-[2-(4-fluorophenyl)phenyl]-4-(1H-imidazol-5-yl)butan-2-yl]oxybutyl]-1H-imidazole

C38H36F2N4O — CID 69023347

IUPAC5-[4-[2-(4-fluorophenyl)phenyl]-3-[1-[2-(4-fluorophenyl)phenyl]-4-(1H-imidazol-5-yl)butan-2-yl]oxybutyl]-1H-imidazole
SMILESFc1ccc(-c2ccccc2CC(CCc2cnc[nH]2)OC(CCc2cnc[nH]2)Cc2ccccc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C38H36F2N4O/c39-31-13-9-27(10-14-31)37-7-3-1-5-29(37)21-35(19-17-33-23-41-25-43-33)45-36(20-18-34-24-42-26-44-34)22-30-6-2-4-8-38(30)28-11-15-32(40)16-12-28/h1-16,23-26,35-36H,17-22H2,(H,41,43)(H,42,44)
InChIKeyFMNUCLRXSGITKN-UHFFFAOYSA-N
MW602.73 g/mol
LogP8.55
Rot. Bonds14

About 5-[4-[2-(4-fluorophenyl)phenyl]-3-[1-[2-(4-fluorophenyl)phenyl]-4-(1H-imidazol-5-yl)butan-2-yl]oxybutyl]-1H-imidazole

5-[4-[2-(4-fluorophenyl)phenyl]-3-[1-[2-(4-fluorophenyl)phenyl]-4-(1H-imidazol-5-yl)butan-2-yl]oxybutyl]-1H-imidazole (PubChem CID 69023347) has the molecular formula C38H36F2N4O and a molecular weight of 602.73 g/mol. Its IUPAC name is 5-[4-[2-(4-fluorophenyl)phenyl]-3-[1-[2-(4-fluorophenyl)phenyl]-4-(1H-imidazol-5-yl)butan-2-yl]oxybutyl]-1H-imidazole.

Molecular Properties

Compound Name5-[4-[2-(4-fluorophenyl)phenyl]-3-[1-[2-(4-fluorophenyl)phenyl]-4-(1H-imidazol-5-yl)butan-2-yl]oxybutyl]-1H-imidazole
PubChem CID69023347
Molecular FormulaC38H36F2N4O
Molecular Weight602.73 g/mol
Exact Mass602.29
IUPAC Name5-[4-[2-(4-fluorophenyl)phenyl]-3-[1-[2-(4-fluorophenyl)phenyl]-4-(1H-imidazol-5-yl)butan-2-yl]oxybutyl]-1H-imidazole
SMILESFc1ccc(-c2ccccc2CC(CCc2cnc[nH]2)OC(CCc2cnc[nH]2)Cc2ccccc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C38H36F2N4O/c39-31-13-9-27(10-14-31)37-7-3-1-5-29(37)21-35(19-17-33-23-41-25-43-33)45-36(20-18-34-24-42-26-44-34)22-30-6-2-4-8-38(30)28-11-15-32(40)16-12-28/h1-16,23-26,35-36H,17-22H2,(H,41,43)(H,42,44)
InChIKeyFMNUCLRXSGITKN-UHFFFAOYSA-N
XLogP8.55
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-fluorophenyl)phenyl]-3-[1-[2-(4-fluorophenyl)phenyl]-4-(1H-imidazol-5-yl)butan-2-yl]oxybutyl]-1H-imidazole?
The IUPAC name of 5-[4-[2-(4-fluorophenyl)phenyl]-3-[1-[2-(4-fluorophenyl)phenyl]-4-(1H-imidazol-5-yl)butan-2-yl]oxybutyl]-1H-imidazole (CID 69023347) is 5-[4-[2-(4-fluorophenyl)phenyl]-3-[1-[2-(4-fluorophenyl)phenyl]-4-(1H-imidazol-5-yl)butan-2-yl]oxybutyl]-1H-imidazole.
What is the SMILES notation for 5-[4-[2-(4-fluorophenyl)phenyl]-3-[1-[2-(4-fluorophenyl)phenyl]-4-(1H-imidazol-5-yl)butan-2-yl]oxybutyl]-1H-imidazole?
The canonical SMILES for 5-[4-[2-(4-fluorophenyl)phenyl]-3-[1-[2-(4-fluorophenyl)phenyl]-4-(1H-imidazol-5-yl)butan-2-yl]oxybutyl]-1H-imidazole is Fc1ccc(-c2ccccc2CC(CCc2cnc[nH]2)OC(CCc2cnc[nH]2)Cc2ccccc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 5-[4-[2-(4-fluorophenyl)phenyl]-3-[1-[2-(4-fluorophenyl)phenyl]-4-(1H-imidazol-5-yl)butan-2-yl]oxybutyl]-1H-imidazole?
The InChIKey is FMNUCLRXSGITKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F2N4O/c39-31-13-9-27(10-14-31)37-7-3-1-5-29(37)21-35(19-17-33-23-41-25-43-33)45-36(20-18-34-24-42-26-44-34)22-30-6-2-4-8-38(30)28-11-15-32(40)16-12-28/h1-16,23-26,35-36H,17-22H2,(H,41,43)(H,42,44).
What are the key properties of 5-[4-[2-(4-fluorophenyl)phenyl]-3-[1-[2-(4-fluorophenyl)phenyl]-4-(1H-imidazol-5-yl)butan-2-yl]oxybutyl]-1H-imidazole?
5-[4-[2-(4-fluorophenyl)phenyl]-3-[1-[2-(4-fluorophenyl)phenyl]-4-(1H-imidazol-5-yl)butan-2-yl]oxybutyl]-1H-imidazole has a molecular weight of 602.73 g/mol, XLogP of 8.55, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-fluorophenyl)phenyl]-3-[1-[2-(4-fluorophenyl)phenyl]-4-(1H-imidazol-5-yl)butan-2-yl]oxybutyl]-1H-imidazole is sourced from PubChem (CID 69023347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).