3-imidazol-1-yl-1-(4-methylphenyl)prop-2-en-1-one

C13H12N2O — CID 71411157

IUPAC3-imidazol-1-yl-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cn2ccnc2)cc1
InChIInChI=1S/C13H12N2O/c1-11-2-4-12(5-3-11)13(16)6-8-15-9-7-14-10-15/h2-10H,1H3
InChIKeyHATXJCLBLXTEPR-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.55
Rot. Bonds3

About 3-imidazol-1-yl-1-(4-methylphenyl)prop-2-en-1-one

3-imidazol-1-yl-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 71411157) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-imidazol-1-yl-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-imidazol-1-yl-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID71411157
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name3-imidazol-1-yl-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cn2ccnc2)cc1
InChIInChI=1S/C13H12N2O/c1-11-2-4-12(5-3-11)13(16)6-8-15-9-7-14-10-15/h2-10H,1H3
InChIKeyHATXJCLBLXTEPR-UHFFFAOYSA-N
XLogP2.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.55
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

(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(E)-3-(benzimidazol-1-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 13164566
1-[(Z)-2-(3-methylphenyl)ethenyl]imidazole
CID 102132899
(E)-3-(4-methylanilino)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 6061899
(E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 5370790
(E)-1-(4-fluorophenyl)-4-(4-imidazol-1-ylphenyl)but-2-ene-1,4-dione
CID 125485189
1-phenyl-3-pyrrol-1-ylprop-2-en-1-one
CID 71322360
(Z)-1-(4-methylphenyl)pent-2-en-1-one
CID 11672749
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968
[4-[4-(imidazole-1-carbonyl)phenyl]phenyl]-imidazol-1-ylmethanone
CID 59566547
(E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile
CID 15563567
triethyl-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]azanium chloride
CID 15193812

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of 3-imidazol-1-yl-1-(4-methylphenyl)prop-2-en-1-one (CID 71411157) is 3-imidazol-1-yl-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-imidazol-1-yl-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-imidazol-1-yl-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)C=Cn2ccnc2)cc1.
What is the InChIKey of 3-imidazol-1-yl-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is HATXJCLBLXTEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-11-2-4-12(5-3-11)13(16)6-8-15-9-7-14-10-15/h2-10H,1H3.
What are the key properties of 3-imidazol-1-yl-1-(4-methylphenyl)prop-2-en-1-one?
3-imidazol-1-yl-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 212.25 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 71411157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).