(E)-3-(4,5-dihydro-1H-imidazol-2-yl)-4-hydroxy-4-(4-methylphenyl)but-3-en-2-one

C14H16N2O2 — CID 135506661

IUPAC(E)-3-(4,5-dihydro-1H-imidazol-2-yl)-4-hydroxy-4-(4-methylphenyl)but-3-en-2-one
SMILESCC(=O)/C(C1=NCCN1)=C(/O)c1ccc(C)cc1
InChIInChI=1S/C14H16N2O2/c1-9-3-5-11(6-4-9)13(18)12(10(2)17)14-15-7-8-16-14/h3-6,18H,7-8H2,1-2H3,(H,15,16)/b13-12-
InChIKeyOSKZSJWJNPBOSW-SEYXRHQNSA-N
MW244.29 g/mol
LogP1.85
Rot. Bonds3

About (E)-3-(4,5-dihydro-1H-imidazol-2-yl)-4-hydroxy-4-(4-methylphenyl)but-3-en-2-one

(E)-3-(4,5-dihydro-1H-imidazol-2-yl)-4-hydroxy-4-(4-methylphenyl)but-3-en-2-one (PubChem CID 135506661) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (E)-3-(4,5-dihydro-1H-imidazol-2-yl)-4-hydroxy-4-(4-methylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-(4,5-dihydro-1H-imidazol-2-yl)-4-hydroxy-4-(4-methylphenyl)but-3-en-2-one
PubChem CID135506661
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(E)-3-(4,5-dihydro-1H-imidazol-2-yl)-4-hydroxy-4-(4-methylphenyl)but-3-en-2-one
SMILESCC(=O)/C(C1=NCCN1)=C(/O)c1ccc(C)cc1
InChIInChI=1S/C14H16N2O2/c1-9-3-5-11(6-4-9)13(18)12(10(2)17)14-15-7-8-16-14/h3-6,18H,7-8H2,1-2H3,(H,15,16)/b13-12-
InChIKeyOSKZSJWJNPBOSW-SEYXRHQNSA-N
XLogP1.85
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,5-dihydro-1H-imidazol-2-yl)-4-hydroxy-4-(4-methylphenyl)but-3-en-2-one?
The IUPAC name of (E)-3-(4,5-dihydro-1H-imidazol-2-yl)-4-hydroxy-4-(4-methylphenyl)but-3-en-2-one (CID 135506661) is (E)-3-(4,5-dihydro-1H-imidazol-2-yl)-4-hydroxy-4-(4-methylphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-3-(4,5-dihydro-1H-imidazol-2-yl)-4-hydroxy-4-(4-methylphenyl)but-3-en-2-one?
The canonical SMILES for (E)-3-(4,5-dihydro-1H-imidazol-2-yl)-4-hydroxy-4-(4-methylphenyl)but-3-en-2-one is CC(=O)/C(C1=NCCN1)=C(/O)c1ccc(C)cc1.
What is the InChIKey of (E)-3-(4,5-dihydro-1H-imidazol-2-yl)-4-hydroxy-4-(4-methylphenyl)but-3-en-2-one?
The InChIKey is OSKZSJWJNPBOSW-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9-3-5-11(6-4-9)13(18)12(10(2)17)14-15-7-8-16-14/h3-6,18H,7-8H2,1-2H3,(H,15,16)/b13-12-.
What are the key properties of (E)-3-(4,5-dihydro-1H-imidazol-2-yl)-4-hydroxy-4-(4-methylphenyl)but-3-en-2-one?
(E)-3-(4,5-dihydro-1H-imidazol-2-yl)-4-hydroxy-4-(4-methylphenyl)but-3-en-2-one has a molecular weight of 244.29 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,5-dihydro-1H-imidazol-2-yl)-4-hydroxy-4-(4-methylphenyl)but-3-en-2-one is sourced from PubChem (CID 135506661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).