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

C17H18N2O3 — CID 54286657

IUPAC3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=Cc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C17H18N2O3/c1-14(20)11-17(21)22-10-2-3-15-4-6-16(7-5-15)12-19-9-8-18-13-19/h2-9,13H,10-12H2,1H3
InChIKeyRUOSBDGKZRCZKA-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.47
Rot. Bonds7

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

3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate (PubChem CID 54286657) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate.

Molecular Properties

Compound Name3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate
PubChem CID54286657
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=Cc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C17H18N2O3/c1-14(20)11-17(21)22-10-2-3-15-4-6-16(7-5-15)12-19-9-8-18-13-19/h2-9,13H,10-12H2,1H3
InChIKeyRUOSBDGKZRCZKA-UHFFFAOYSA-N
XLogP2.47
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(imidazol-1-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate?
The IUPAC name of 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate (CID 54286657) is 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate.
What is the SMILES notation for 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate?
The canonical SMILES for 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate is CC(=O)CC(=O)OCC=Cc1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate?
The InChIKey is RUOSBDGKZRCZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-14(20)11-17(21)22-10-2-3-15-4-6-16(7-5-15)12-19-9-8-18-13-19/h2-9,13H,10-12H2,1H3.
What are the key properties of 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate?
3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate has a molecular weight of 298.34 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl 3-oxobutanoate is sourced from PubChem (CID 54286657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).