(E)-1-(4-fluorophenyl)-4-(4-imidazol-1-ylphenyl)but-2-ene-1,4-dione

C19H13FN2O2 — CID 125485189

IUPAC(E)-1-(4-fluorophenyl)-4-(4-imidazol-1-ylphenyl)but-2-ene-1,4-dione
SMILESO=C(/C=C/C(=O)c1ccc(-n2ccnc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H13FN2O2/c20-16-5-1-14(2-6-16)18(23)9-10-19(24)15-3-7-17(8-4-15)22-12-11-21-13-22/h1-13H/b10-9+
InChIKeyAJOZNRZXCLQQDT-MDZDMXLPSA-N
MW320.32 g/mol
LogP3.63
Rot. Bonds5

About (E)-1-(4-fluorophenyl)-4-(4-imidazol-1-ylphenyl)but-2-ene-1,4-dione

(E)-1-(4-fluorophenyl)-4-(4-imidazol-1-ylphenyl)but-2-ene-1,4-dione (PubChem CID 125485189) has the molecular formula C19H13FN2O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-4-(4-imidazol-1-ylphenyl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-4-(4-imidazol-1-ylphenyl)but-2-ene-1,4-dione
PubChem CID125485189
Molecular FormulaC19H13FN2O2
Molecular Weight320.32 g/mol
Exact Mass320.10
IUPAC Name(E)-1-(4-fluorophenyl)-4-(4-imidazol-1-ylphenyl)but-2-ene-1,4-dione
SMILESO=C(/C=C/C(=O)c1ccc(-n2ccnc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H13FN2O2/c20-16-5-1-14(2-6-16)18(23)9-10-19(24)15-3-7-17(8-4-15)22-12-11-21-13-22/h1-13H/b10-9+
InChIKeyAJOZNRZXCLQQDT-MDZDMXLPSA-N
XLogP3.63
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)imidazole;hydrobromide
CID 175571353
(E)-3-(4-hydroxyphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 172994200
(E)-1-(4-imidazol-1-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 19541191
(E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 19541225
sodium 1,1,1-trifluoro-4-(4-imidazol-1-ylphenyl)-4-oxobut-2-en-2-olate
CID 53396078
N'-[2-(4-fluorophenyl)acetyl]-4-imidazol-1-ylbenzohydrazide
CID 36626917
(E)-1-(4-imidazol-1-ylphenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 17022741
(E)-3-(2-ethoxyphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 15944639
1-[4-[(Z)-1-fluoroprop-1-enyl]phenyl]imidazole
CID 173228165
(E)-1-(4-imidazol-1-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one
CID 19541207
(E)-3-(4-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]prop-2-enamide
CID 95279011
(E,4Z)-4-benzylidene-1-(4-imidazol-1-ylphenyl)non-2-en-1-one
CID 19541231

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-fluorophenyl)-4-(4-imidazol-1-ylphenyl)but-2-ene-1,4-dione?
The IUPAC name of (E)-1-(4-fluorophenyl)-4-(4-imidazol-1-ylphenyl)but-2-ene-1,4-dione (CID 125485189) is (E)-1-(4-fluorophenyl)-4-(4-imidazol-1-ylphenyl)but-2-ene-1,4-dione.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-4-(4-imidazol-1-ylphenyl)but-2-ene-1,4-dione?
The canonical SMILES for (E)-1-(4-fluorophenyl)-4-(4-imidazol-1-ylphenyl)but-2-ene-1,4-dione is O=C(/C=C/C(=O)c1ccc(-n2ccnc2)cc1)c1ccc(F)cc1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-4-(4-imidazol-1-ylphenyl)but-2-ene-1,4-dione?
The InChIKey is AJOZNRZXCLQQDT-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H13FN2O2/c20-16-5-1-14(2-6-16)18(23)9-10-19(24)15-3-7-17(8-4-15)22-12-11-21-13-22/h1-13H/b10-9+.
What are the key properties of (E)-1-(4-fluorophenyl)-4-(4-imidazol-1-ylphenyl)but-2-ene-1,4-dione?
(E)-1-(4-fluorophenyl)-4-(4-imidazol-1-ylphenyl)but-2-ene-1,4-dione has a molecular weight of 320.32 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-4-(4-imidazol-1-ylphenyl)but-2-ene-1,4-dione is sourced from PubChem (CID 125485189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).