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

C19H15F3N2O4 — CID 2416238

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NNC(=O)c1ccccc1
InChIInChI=1S/C19H15F3N2O4/c20-19(21,22)15-8-4-5-13(11-15)9-10-17(26)28-12-16(25)23-24-18(27)14-6-2-1-3-7-14/h1-11H,12H2,(H,23,25)(H,24,27)/b10-9+
InChIKeyRTHDWGBYYQTODG-MDZDMXLPSA-N
MW392.33 g/mol
LogP2.72
Rot. Bonds5

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

[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 2416238) has the molecular formula C19H15F3N2O4 and a molecular weight of 392.33 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID2416238
Molecular FormulaC19H15F3N2O4
Molecular Weight392.33 g/mol
Exact Mass392.10
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NNC(=O)c1ccccc1
InChIInChI=1S/C19H15F3N2O4/c20-19(21,22)15-8-4-5-13(11-15)9-10-17(26)28-12-16(25)23-24-18(27)14-6-2-1-3-7-14/h1-11H,12H2,(H,23,25)(H,24,27)/b10-9+
InChIKeyRTHDWGBYYQTODG-MDZDMXLPSA-N
XLogP2.72
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 52.72
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-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 2416238) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NNC(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is RTHDWGBYYQTODG-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H15F3N2O4/c20-19(21,22)15-8-4-5-13(11-15)9-10-17(26)28-12-16(25)23-24-18(27)14-6-2-1-3-7-14/h1-11H,12H2,(H,23,25)(H,24,27)/b10-9+.
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 392.33 g/mol, XLogP of 2.72, 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-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2416238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).