(E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one

C14H14N2O — CID 103090983

IUPAC(E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one
SMILESCC(=O)/C(C)=C/c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C14H14N2O/c1-11(12(2)17)9-13-3-5-14(6-4-13)16-8-7-15-10-16/h3-10H,1-2H3/b11-9+
InChIKeyBMGLXXITTBTASU-PKNBQFBNSA-N
MW226.28 g/mol
LogP2.86
Rot. Bonds3

About (E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one

(E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one (PubChem CID 103090983) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is (E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one
PubChem CID103090983
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name(E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one
SMILESCC(=O)/C(C)=C/c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C14H14N2O/c1-11(12(2)17)9-13-3-5-14(6-4-13)16-8-7-15-10-16/h3-10H,1-2H3/b11-9+
InChIKeyBMGLXXITTBTASU-PKNBQFBNSA-N
XLogP2.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(E)-2-cyano-3-(4-imidazol-1-ylphenyl)prop-2-enamide
CID 56840682
(E)-4-(4-imidazol-1-ylphenyl)-N,3-dimethylbut-3-en-2-amine
CID 103092939
N-(4-imidazol-1-ylphenyl)acetamide
CID 16761727
3-(4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 4961802
(4-imidazol-1-ylphenyl) acetate
CID 594823
(E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid
CID 15045263
2-[(4-imidazol-1-ylphenyl)methylidene]-N-methylbutan-1-amine
CID 79329414
(4E)-5-(4-imidazol-1-ylphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
CID 71462183
2-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-N-propan-2-ylbutan-1-amine
CID 79342203
(E)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-ol
CID 22631238
(E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 19541225
(E)-3-(4-hydroxyphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 172994200

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one?
The IUPAC name of (E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one (CID 103090983) is (E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one.
What is the SMILES notation for (E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one?
The canonical SMILES for (E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one is CC(=O)/C(C)=C/c1ccc(-n2ccnc2)cc1.
What is the InChIKey of (E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one?
The InChIKey is BMGLXXITTBTASU-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H14N2O/c1-11(12(2)17)9-13-3-5-14(6-4-13)16-8-7-15-10-16/h3-10H,1-2H3/b11-9+.
What are the key properties of (E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one?
(E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one has a molecular weight of 226.28 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 103090983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).