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

C18H15FN2O4 — CID 2413640

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(F)c1)NNC(=O)c1ccccc1
InChIInChI=1S/C18H15FN2O4/c19-15-8-4-5-13(11-15)9-10-17(23)25-12-16(22)20-21-18(24)14-6-2-1-3-7-14/h1-11H,12H2,(H,20,22)(H,21,24)/b10-9+
InChIKeyPYBGTGLDMFFAGH-MDZDMXLPSA-N
MW342.33 g/mol
LogP1.84
Rot. Bonds5

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

[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 2413640) 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-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID2413640
Molecular FormulaC18H15FN2O4
Molecular Weight342.33 g/mol
Exact Mass342.10
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(F)c1)NNC(=O)c1ccccc1
InChIInChI=1S/C18H15FN2O4/c19-15-8-4-5-13(11-15)9-10-17(23)25-12-16(22)20-21-18(24)14-6-2-1-3-7-14/h1-11H,12H2,(H,20,22)(H,21,24)/b10-9+
InChIKeyPYBGTGLDMFFAGH-MDZDMXLPSA-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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Related Compounds

[2-(2-Benzoylhydrazinyl)-2-oxoethyl] 3-phenylpropanoate
CID 2416248
[2-(2-Benzoylhydrazinyl)-2-oxoethyl] 2-fluorobenzoate
CID 2640551
[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 6219872
[2-[2-(2-Fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8587286
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 16280479
[2-[2-(2-Fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838830
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2406674
[2-(2-Benzoylhydrazinyl)-2-oxoethyl] 3-fluorobenzoate
CID 2409376
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2416238
[2-[2-(2-Fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2,2-diphenylacetate
CID 8151876
N'-[3-(2-fluorophenyl)prop-2-enoyl]benzohydrazide
CID 72087458
Ethyl 2-oxo-2-[2-[2-(trifluoromethyl)benzoyl]hydrazinyl]acetate
CID 46743048

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 2413640) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(F)c1)NNC(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is PYBGTGLDMFFAGH-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H15FN2O4/c19-15-8-4-5-13(11-15)9-10-17(23)25-12-16(22)20-21-18(24)14-6-2-1-3-7-14/h1-11H,12H2,(H,20,22)(H,21,24)/b10-9+.
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(3-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-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2413640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).