5-bromo-2-[[4-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]benzonitrile

C24H17BrFN3O2 — CID 58510193

IUPAC5-bromo-2-[[4-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(OCc2ccc(Br)cc2C#N)ccc1-c1cnc(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C24H17BrFN3O2/c1-30-23-11-20(31-14-16-2-5-18(25)10-17(16)12-27)8-9-21(23)22-13-28-24(29-22)15-3-6-19(26)7-4-15/h2-11,13H,14H2,1H3,(H,28,29)
InChIKeyLURKXADFSOVWLT-UHFFFAOYSA-N
MW478.32 g/mol
LogP6.10
Rot. Bonds6

About 5-bromo-2-[[4-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]benzonitrile

5-bromo-2-[[4-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]benzonitrile (PubChem CID 58510193) has the molecular formula C24H17BrFN3O2 and a molecular weight of 478.32 g/mol. Its IUPAC name is 5-bromo-2-[[4-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[[4-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]benzonitrile
PubChem CID58510193
Molecular FormulaC24H17BrFN3O2
Molecular Weight478.32 g/mol
Exact Mass477.05
IUPAC Name5-bromo-2-[[4-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(OCc2ccc(Br)cc2C#N)ccc1-c1cnc(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C24H17BrFN3O2/c1-30-23-11-20(31-14-16-2-5-18(25)10-17(16)12-27)8-9-21(23)22-13-28-24(29-22)15-3-6-19(26)7-4-15/h2-11,13H,14H2,1H3,(H,28,29)
InChIKeyLURKXADFSOVWLT-UHFFFAOYSA-N
XLogP6.10
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.32
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 5-bromo-2-[[4-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]benzonitrile (CID 58510193) is 5-bromo-2-[[4-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 5-bromo-2-[[4-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 5-bromo-2-[[4-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]benzonitrile is COc1cc(OCc2ccc(Br)cc2C#N)ccc1-c1cnc(-c2ccc(F)cc2)[nH]1.
What is the InChIKey of 5-bromo-2-[[4-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is LURKXADFSOVWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrFN3O2/c1-30-23-11-20(31-14-16-2-5-18(25)10-17(16)12-27)8-9-21(23)22-13-28-24(29-22)15-3-6-19(26)7-4-15/h2-11,13H,14H2,1H3,(H,28,29).
What are the key properties of 5-bromo-2-[[4-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]benzonitrile?
5-bromo-2-[[4-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 478.32 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[4-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 58510193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).