ethyl 3-benzoyl-4-[2-(2-fluoroethylimino)hydrazinyl]benzoate

C18H18FN3O3 — CID 134984480

IUPACethyl 3-benzoyl-4-[2-(2-fluoroethylimino)hydrazinyl]benzoate
SMILESCCOC(=O)c1ccc(N/N=N/CCF)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C18H18FN3O3/c1-2-25-18(24)14-8-9-16(21-22-20-11-10-19)15(12-14)17(23)13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3,(H,20,21)
InChIKeyQHUGLLMLFWJZNW-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.84
Rot. Bonds8

About ethyl 3-benzoyl-4-[2-(2-fluoroethylimino)hydrazinyl]benzoate

ethyl 3-benzoyl-4-[2-(2-fluoroethylimino)hydrazinyl]benzoate (PubChem CID 134984480) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is ethyl 3-benzoyl-4-[2-(2-fluoroethylimino)hydrazinyl]benzoate.

Molecular Properties

Compound Nameethyl 3-benzoyl-4-[2-(2-fluoroethylimino)hydrazinyl]benzoate
PubChem CID134984480
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Nameethyl 3-benzoyl-4-[2-(2-fluoroethylimino)hydrazinyl]benzoate
SMILESCCOC(=O)c1ccc(N/N=N/CCF)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C18H18FN3O3/c1-2-25-18(24)14-8-9-16(21-22-20-11-10-19)15(12-14)17(23)13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3,(H,20,21)
InChIKeyQHUGLLMLFWJZNW-UHFFFAOYSA-N
XLogP3.84
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 ethyl 3-benzoyl-4-[2-(2-fluoroethylimino)hydrazinyl]benzoate?
The IUPAC name of ethyl 3-benzoyl-4-[2-(2-fluoroethylimino)hydrazinyl]benzoate (CID 134984480) is ethyl 3-benzoyl-4-[2-(2-fluoroethylimino)hydrazinyl]benzoate.
What is the SMILES notation for ethyl 3-benzoyl-4-[2-(2-fluoroethylimino)hydrazinyl]benzoate?
The canonical SMILES for ethyl 3-benzoyl-4-[2-(2-fluoroethylimino)hydrazinyl]benzoate is CCOC(=O)c1ccc(N/N=N/CCF)c(C(=O)c2ccccc2)c1.
What is the InChIKey of ethyl 3-benzoyl-4-[2-(2-fluoroethylimino)hydrazinyl]benzoate?
The InChIKey is QHUGLLMLFWJZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-2-25-18(24)14-8-9-16(21-22-20-11-10-19)15(12-14)17(23)13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3,(H,20,21).
What are the key properties of ethyl 3-benzoyl-4-[2-(2-fluoroethylimino)hydrazinyl]benzoate?
ethyl 3-benzoyl-4-[2-(2-fluoroethylimino)hydrazinyl]benzoate has a molecular weight of 343.36 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzoyl-4-[2-(2-fluoroethylimino)hydrazinyl]benzoate is sourced from PubChem (CID 134984480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).