1-[(4-fluorophenyl)methyl]-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4,5-dimethylimidazole

C25H25FN4O — CID 24852673

IUPAC1-[(4-fluorophenyl)methyl]-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4,5-dimethylimidazole
SMILESCOc1cc(/C=C/c2nc(C)c(C)n2Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H25FN4O/c1-17-14-29(16-27-17)23-11-7-20(13-24(23)31-4)8-12-25-28-18(2)19(3)30(25)15-21-5-9-22(26)10-6-21/h5-14,16H,15H2,1-4H3/b12-8+
InChIKeyRMMNVBJKJSXECZ-XYOKQWHBSA-N
MW416.50 g/mol
LogP5.36
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4,5-dimethylimidazole

1-[(4-fluorophenyl)methyl]-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4,5-dimethylimidazole (PubChem CID 24852673) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4,5-dimethylimidazole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4,5-dimethylimidazole
PubChem CID24852673
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name1-[(4-fluorophenyl)methyl]-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4,5-dimethylimidazole
SMILESCOc1cc(/C=C/c2nc(C)c(C)n2Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H25FN4O/c1-17-14-29(16-27-17)23-11-7-20(13-24(23)31-4)8-12-25-28-18(2)19(3)30(25)15-21-5-9-22(26)10-6-21/h5-14,16H,15H2,1-4H3/b12-8+
InChIKeyRMMNVBJKJSXECZ-XYOKQWHBSA-N
XLogP5.36
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4,5-dimethylimidazole?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4,5-dimethylimidazole (CID 24852673) is 1-[(4-fluorophenyl)methyl]-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4,5-dimethylimidazole.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4,5-dimethylimidazole?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4,5-dimethylimidazole is COc1cc(/C=C/c2nc(C)c(C)n2Cc2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4,5-dimethylimidazole?
The InChIKey is RMMNVBJKJSXECZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C25H25FN4O/c1-17-14-29(16-27-17)23-11-7-20(13-24(23)31-4)8-12-25-28-18(2)19(3)30(25)15-21-5-9-22(26)10-6-21/h5-14,16H,15H2,1-4H3/b12-8+.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4,5-dimethylimidazole?
1-[(4-fluorophenyl)methyl]-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4,5-dimethylimidazole has a molecular weight of 416.50 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4,5-dimethylimidazole is sourced from PubChem (CID 24852673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).