3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate

C17H18N2O3 — CID 70049124

IUPAC3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=Cc1ccc(Cc2ncc[nH]2)cc1
InChIInChI=1S/C17H18N2O3/c1-13(20)11-17(21)22-10-2-3-14-4-6-15(7-5-14)12-16-18-8-9-19-16/h2-9H,10-12H2,1H3,(H,18,19)
InChIKeyXSWOBIYACWFMRK-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.54
Rot. Bonds7

About 3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate

3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate (PubChem CID 70049124) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate.

Molecular Properties

Compound Name3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate
PubChem CID70049124
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=Cc1ccc(Cc2ncc[nH]2)cc1
InChIInChI=1S/C17H18N2O3/c1-13(20)11-17(21)22-10-2-3-14-4-6-15(7-5-14)12-16-18-8-9-19-16/h2-9H,10-12H2,1H3,(H,18,19)
InChIKeyXSWOBIYACWFMRK-UHFFFAOYSA-N
XLogP2.54
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate?
The IUPAC name of 3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate (CID 70049124) is 3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate.
What is the SMILES notation for 3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate?
The canonical SMILES for 3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate is CC(=O)CC(=O)OCC=Cc1ccc(Cc2ncc[nH]2)cc1.
What is the InChIKey of 3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate?
The InChIKey is XSWOBIYACWFMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-13(20)11-17(21)22-10-2-3-14-4-6-15(7-5-14)12-16-18-8-9-19-16/h2-9H,10-12H2,1H3,(H,18,19).
What are the key properties of 3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate?
3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate has a molecular weight of 298.34 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate is sourced from PubChem (CID 70049124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).