1-imidazol-1-yl-4-phenylbut-3-en-2-one

C13H12N2O — CID 54468308

IUPAC1-imidazol-1-yl-4-phenylbut-3-en-2-one
SMILESO=C(C=Cc1ccccc1)Cn1ccnc1
InChIInChI=1S/C13H12N2O/c16-13(10-15-9-8-14-11-15)7-6-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyXGNGOFBITURZFY-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.17
Rot. Bonds4

About 1-imidazol-1-yl-4-phenylbut-3-en-2-one

1-imidazol-1-yl-4-phenylbut-3-en-2-one (PubChem CID 54468308) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-imidazol-1-yl-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name1-imidazol-1-yl-4-phenylbut-3-en-2-one
PubChem CID54468308
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name1-imidazol-1-yl-4-phenylbut-3-en-2-one
SMILESO=C(C=Cc1ccccc1)Cn1ccnc1
InChIInChI=1S/C13H12N2O/c16-13(10-15-9-8-14-11-15)7-6-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyXGNGOFBITURZFY-UHFFFAOYSA-N
XLogP2.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[4-(imidazol-1-ylmethyl)phenyl]-3-phenylprop-2-enamide
CID 69488579
1-(3-phenylprop-2-enyl)imidazole;hydrochloride
CID 174925347
sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 173012997
1-imidazol-1-yl-4-phenylbutan-2-one
CID 12816466
4-(imidazol-1-ylmethyl)-N-(2-phenylethenyl)benzamide
CID 174355891
benzaldehyde;1-benzylimidazole
CID 23446402
1-imidazol-1-yl-3-phenoxypropan-2-one
CID 135386430
1-(2-phenyl-2-sulfonylethyl)imidazole
CID 21402211
benzhydryl 2-imidazol-1-ylacetate
CID 3678349
(E)-2,4-dioxo-6-phenylhex-5-enal
CID 144721272
3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid
CID 76907421
(E)-3-(4-fluorophenyl)-N-[2-(2-imidazol-1-ylethoxy)phenyl]prop-2-enamide
CID 47789776

Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-4-phenylbut-3-en-2-one?
The IUPAC name of 1-imidazol-1-yl-4-phenylbut-3-en-2-one (CID 54468308) is 1-imidazol-1-yl-4-phenylbut-3-en-2-one.
What is the SMILES notation for 1-imidazol-1-yl-4-phenylbut-3-en-2-one?
The canonical SMILES for 1-imidazol-1-yl-4-phenylbut-3-en-2-one is O=C(C=Cc1ccccc1)Cn1ccnc1.
What is the InChIKey of 1-imidazol-1-yl-4-phenylbut-3-en-2-one?
The InChIKey is XGNGOFBITURZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c16-13(10-15-9-8-14-11-15)7-6-12-4-2-1-3-5-12/h1-9,11H,10H2.
What are the key properties of 1-imidazol-1-yl-4-phenylbut-3-en-2-one?
1-imidazol-1-yl-4-phenylbut-3-en-2-one has a molecular weight of 212.25 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-4-phenylbut-3-en-2-one is sourced from PubChem (CID 54468308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).