tert-butyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate

C17H18N2O3 — CID 132530303

IUPACtert-butyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)c1nccn1-c1ccccc1
InChIInChI=1S/C17H18N2O3/c1-17(2,3)22-15(21)10-9-14(20)16-18-11-12-19(16)13-7-5-4-6-8-13/h4-12H,1-3H3/b10-9+
InChIKeyCHFMULMWBKCMKL-MDZDMXLPSA-N
MW298.34 g/mol
LogP2.95
Rot. Bonds4

About tert-butyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate

tert-butyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate (PubChem CID 132530303) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is tert-butyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate
PubChem CID132530303
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Nametert-butyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)c1nccn1-c1ccccc1
InChIInChI=1S/C17H18N2O3/c1-17(2,3)22-15(21)10-9-14(20)16-18-11-12-19(16)13-7-5-4-6-8-13/h4-12H,1-3H3/b10-9+
InChIKeyCHFMULMWBKCMKL-MDZDMXLPSA-N
XLogP2.95
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate?
The IUPAC name of tert-butyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate (CID 132530303) is tert-butyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate.
What is the SMILES notation for tert-butyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate?
The canonical SMILES for tert-butyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate is CC(C)(C)OC(=O)/C=C/C(=O)c1nccn1-c1ccccc1.
What is the InChIKey of tert-butyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate?
The InChIKey is CHFMULMWBKCMKL-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-17(2,3)22-15(21)10-9-14(20)16-18-11-12-19(16)13-7-5-4-6-8-13/h4-12H,1-3H3/b10-9+.
What are the key properties of tert-butyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate?
tert-butyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate has a molecular weight of 298.34 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate is sourced from PubChem (CID 132530303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).