4-[(4-fluorophenoxy)methyl]-1-[(1E)-2-(3-methoxyphenyl)buta-1,3-dienyl]-2-methylimidazole

C22H21FN2O2 — CID 155468138

IUPAC4-[(4-fluorophenoxy)methyl]-1-[(1E)-2-(3-methoxyphenyl)buta-1,3-dienyl]-2-methylimidazole
SMILESC=C/C(=C\n1cc(COc2ccc(F)cc2)nc1C)c1cccc(OC)c1
InChIInChI=1S/C22H21FN2O2/c1-4-17(18-6-5-7-22(12-18)26-3)13-25-14-20(24-16(25)2)15-27-21-10-8-19(23)9-11-21/h4-14H,1,15H2,2-3H3/b17-13+
InChIKeyKTDGHDMZZNOXIY-GHRIWEEISA-N
MW364.42 g/mol
LogP5.10
Rot. Bonds7

About 4-[(4-fluorophenoxy)methyl]-1-[(1E)-2-(3-methoxyphenyl)buta-1,3-dienyl]-2-methylimidazole

4-[(4-fluorophenoxy)methyl]-1-[(1E)-2-(3-methoxyphenyl)buta-1,3-dienyl]-2-methylimidazole (PubChem CID 155468138) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 4-[(4-fluorophenoxy)methyl]-1-[(1E)-2-(3-methoxyphenyl)buta-1,3-dienyl]-2-methylimidazole.

Molecular Properties

Compound Name4-[(4-fluorophenoxy)methyl]-1-[(1E)-2-(3-methoxyphenyl)buta-1,3-dienyl]-2-methylimidazole
PubChem CID155468138
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name4-[(4-fluorophenoxy)methyl]-1-[(1E)-2-(3-methoxyphenyl)buta-1,3-dienyl]-2-methylimidazole
SMILESC=C/C(=C\n1cc(COc2ccc(F)cc2)nc1C)c1cccc(OC)c1
InChIInChI=1S/C22H21FN2O2/c1-4-17(18-6-5-7-22(12-18)26-3)13-25-14-20(24-16(25)2)15-27-21-10-8-19(23)9-11-21/h4-14H,1,15H2,2-3H3/b17-13+
InChIKeyKTDGHDMZZNOXIY-GHRIWEEISA-N
XLogP5.10
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.42
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenoxy)methyl]-1-[(1E)-2-(3-methoxyphenyl)buta-1,3-dienyl]-2-methylimidazole?
The IUPAC name of 4-[(4-fluorophenoxy)methyl]-1-[(1E)-2-(3-methoxyphenyl)buta-1,3-dienyl]-2-methylimidazole (CID 155468138) is 4-[(4-fluorophenoxy)methyl]-1-[(1E)-2-(3-methoxyphenyl)buta-1,3-dienyl]-2-methylimidazole.
What is the SMILES notation for 4-[(4-fluorophenoxy)methyl]-1-[(1E)-2-(3-methoxyphenyl)buta-1,3-dienyl]-2-methylimidazole?
The canonical SMILES for 4-[(4-fluorophenoxy)methyl]-1-[(1E)-2-(3-methoxyphenyl)buta-1,3-dienyl]-2-methylimidazole is C=C/C(=C\n1cc(COc2ccc(F)cc2)nc1C)c1cccc(OC)c1.
What is the InChIKey of 4-[(4-fluorophenoxy)methyl]-1-[(1E)-2-(3-methoxyphenyl)buta-1,3-dienyl]-2-methylimidazole?
The InChIKey is KTDGHDMZZNOXIY-GHRIWEEISA-N. The full InChI is InChI=1S/C22H21FN2O2/c1-4-17(18-6-5-7-22(12-18)26-3)13-25-14-20(24-16(25)2)15-27-21-10-8-19(23)9-11-21/h4-14H,1,15H2,2-3H3/b17-13+.
What are the key properties of 4-[(4-fluorophenoxy)methyl]-1-[(1E)-2-(3-methoxyphenyl)buta-1,3-dienyl]-2-methylimidazole?
4-[(4-fluorophenoxy)methyl]-1-[(1E)-2-(3-methoxyphenyl)buta-1,3-dienyl]-2-methylimidazole has a molecular weight of 364.42 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenoxy)methyl]-1-[(1E)-2-(3-methoxyphenyl)buta-1,3-dienyl]-2-methylimidazole is sourced from PubChem (CID 155468138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).