4-fluoro-1-(4-methylsulfonylphenyl)-2-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]imidazole

C18H19FN2O2S — CID 142958897

IUPAC4-fluoro-1-(4-methylsulfonylphenyl)-2-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]imidazole
SMILESC/C=C\C=C(/C=C/C)c1nc(F)cn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H19FN2O2S/c1-4-6-8-14(7-5-2)18-20-17(19)13-21(18)15-9-11-16(12-10-15)24(3,22)23/h4-13H,1-3H3/b6-4-,7-5+,14-8+
InChIKeyDZYAIKAPLQFSIT-GYZDKPECSA-N
MW346.43 g/mol
LogP3.95
Rot. Bonds5

About 4-fluoro-1-(4-methylsulfonylphenyl)-2-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]imidazole

4-fluoro-1-(4-methylsulfonylphenyl)-2-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]imidazole (PubChem CID 142958897) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-fluoro-1-(4-methylsulfonylphenyl)-2-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]imidazole.

Molecular Properties

Compound Name4-fluoro-1-(4-methylsulfonylphenyl)-2-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]imidazole
PubChem CID142958897
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name4-fluoro-1-(4-methylsulfonylphenyl)-2-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]imidazole
SMILESC/C=C\C=C(/C=C/C)c1nc(F)cn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H19FN2O2S/c1-4-6-8-14(7-5-2)18-20-17(19)13-21(18)15-9-11-16(12-10-15)24(3,22)23/h4-13H,1-3H3/b6-4-,7-5+,14-8+
InChIKeyDZYAIKAPLQFSIT-GYZDKPECSA-N
XLogP3.95
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-fluoro-1-(4-methylsulfonylphenyl)-2-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(4-methylsulfonylphenyl)-2-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]imidazole?
The IUPAC name of 4-fluoro-1-(4-methylsulfonylphenyl)-2-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]imidazole (CID 142958897) is 4-fluoro-1-(4-methylsulfonylphenyl)-2-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]imidazole.
What is the SMILES notation for 4-fluoro-1-(4-methylsulfonylphenyl)-2-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]imidazole?
The canonical SMILES for 4-fluoro-1-(4-methylsulfonylphenyl)-2-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]imidazole is C/C=C\C=C(/C=C/C)c1nc(F)cn1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-fluoro-1-(4-methylsulfonylphenyl)-2-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]imidazole?
The InChIKey is DZYAIKAPLQFSIT-GYZDKPECSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-4-6-8-14(7-5-2)18-20-17(19)13-21(18)15-9-11-16(12-10-15)24(3,22)23/h4-13H,1-3H3/b6-4-,7-5+,14-8+.
What are the key properties of 4-fluoro-1-(4-methylsulfonylphenyl)-2-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]imidazole?
4-fluoro-1-(4-methylsulfonylphenyl)-2-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]imidazole has a molecular weight of 346.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(4-methylsulfonylphenyl)-2-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]imidazole is sourced from PubChem (CID 142958897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).