1-[(E)-4-(4-fluorophenyl)-2-heptylsulfanylbut-3-enyl]imidazole

C20H27FN2S — CID 21415164

IUPAC1-[(E)-4-(4-fluorophenyl)-2-heptylsulfanylbut-3-enyl]imidazole
SMILESCCCCCCCSC(/C=C/c1ccc(F)cc1)Cn1ccnc1
InChIInChI=1S/C20H27FN2S/c1-2-3-4-5-6-15-24-20(16-23-14-13-22-17-23)12-9-18-7-10-19(21)11-8-18/h7-14,17,20H,2-6,15-16H2,1H3/b12-9+
InChIKeyZNZBJQQAGUPCFW-FMIVXFBMSA-N
MW346.52 g/mol
LogP5.81
Rot. Bonds11

About 1-[(E)-4-(4-fluorophenyl)-2-heptylsulfanylbut-3-enyl]imidazole

1-[(E)-4-(4-fluorophenyl)-2-heptylsulfanylbut-3-enyl]imidazole (PubChem CID 21415164) has the molecular formula C20H27FN2S and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-[(E)-4-(4-fluorophenyl)-2-heptylsulfanylbut-3-enyl]imidazole.

Molecular Properties

Compound Name1-[(E)-4-(4-fluorophenyl)-2-heptylsulfanylbut-3-enyl]imidazole
PubChem CID21415164
Molecular FormulaC20H27FN2S
Molecular Weight346.52 g/mol
Exact Mass346.19
IUPAC Name1-[(E)-4-(4-fluorophenyl)-2-heptylsulfanylbut-3-enyl]imidazole
SMILESCCCCCCCSC(/C=C/c1ccc(F)cc1)Cn1ccnc1
InChIInChI=1S/C20H27FN2S/c1-2-3-4-5-6-15-24-20(16-23-14-13-22-17-23)12-9-18-7-10-19(21)11-8-18/h7-14,17,20H,2-6,15-16H2,1H3/b12-9+
InChIKeyZNZBJQQAGUPCFW-FMIVXFBMSA-N
XLogP5.81
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(4-fluorophenyl)-2-heptylsulfanylbut-3-enyl]imidazole?
The IUPAC name of 1-[(E)-4-(4-fluorophenyl)-2-heptylsulfanylbut-3-enyl]imidazole (CID 21415164) is 1-[(E)-4-(4-fluorophenyl)-2-heptylsulfanylbut-3-enyl]imidazole.
What is the SMILES notation for 1-[(E)-4-(4-fluorophenyl)-2-heptylsulfanylbut-3-enyl]imidazole?
The canonical SMILES for 1-[(E)-4-(4-fluorophenyl)-2-heptylsulfanylbut-3-enyl]imidazole is CCCCCCCSC(/C=C/c1ccc(F)cc1)Cn1ccnc1.
What is the InChIKey of 1-[(E)-4-(4-fluorophenyl)-2-heptylsulfanylbut-3-enyl]imidazole?
The InChIKey is ZNZBJQQAGUPCFW-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H27FN2S/c1-2-3-4-5-6-15-24-20(16-23-14-13-22-17-23)12-9-18-7-10-19(21)11-8-18/h7-14,17,20H,2-6,15-16H2,1H3/b12-9+.
What are the key properties of 1-[(E)-4-(4-fluorophenyl)-2-heptylsulfanylbut-3-enyl]imidazole?
1-[(E)-4-(4-fluorophenyl)-2-heptylsulfanylbut-3-enyl]imidazole has a molecular weight of 346.52 g/mol, XLogP of 5.81, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(4-fluorophenyl)-2-heptylsulfanylbut-3-enyl]imidazole is sourced from PubChem (CID 21415164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).