[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C18H15FN2O4 — CID 2406674

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)cc1)NNC(=O)c1ccccc1
InChIInChI=1S/C18H15FN2O4/c19-15-9-6-13(7-10-15)8-11-17(23)25-12-16(22)20-21-18(24)14-4-2-1-3-5-14/h1-11H,12H2,(H,20,22)(H,21,24)/b11-8+
InChIKeyWADIRHLMGRLHHE-DHZHZOJOSA-N
MW342.33 g/mol
LogP1.84
Rot. Bonds5

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 2406674) has the molecular formula C18H15FN2O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID2406674
Molecular FormulaC18H15FN2O4
Molecular Weight342.33 g/mol
Exact Mass342.10
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)cc1)NNC(=O)c1ccccc1
InChIInChI=1S/C18H15FN2O4/c19-15-9-6-13(7-10-15)8-11-17(23)25-12-16(22)20-21-18(24)14-4-2-1-3-5-14/h1-11H,12H2,(H,20,22)(H,21,24)/b11-8+
InChIKeyWADIRHLMGRLHHE-DHZHZOJOSA-N
XLogP1.84
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 2406674) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(F)cc1)NNC(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is WADIRHLMGRLHHE-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H15FN2O4/c19-15-9-6-13(7-10-15)8-11-17(23)25-12-16(22)20-21-18(24)14-4-2-1-3-5-14/h1-11H,12H2,(H,20,22)(H,21,24)/b11-8+.
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 342.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2406674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).