ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate

C17H15FO2 — CID 138543086

IUPACethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C17H15FO2/c1-2-20-17(19)15-10-8-13(9-11-15)6-7-14-4-3-5-16(18)12-14/h3-12H,2H2,1H3/b7-6+
InChIKeyZDKGDDUXYMGVKM-VOTSOKGWSA-N
MW270.30 g/mol
LogP4.17
Rot. Bonds4

About ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate

ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate (PubChem CID 138543086) has the molecular formula C17H15FO2 and a molecular weight of 270.30 g/mol. Its IUPAC name is ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate
PubChem CID138543086
Molecular FormulaC17H15FO2
Molecular Weight270.30 g/mol
Exact Mass270.11
IUPAC Nameethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C17H15FO2/c1-2-20-17(19)15-10-8-13(9-11-15)6-7-14-4-3-5-16(18)12-14/h3-12H,2H2,1H3/b7-6+
InChIKeyZDKGDDUXYMGVKM-VOTSOKGWSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]benzoate
CID 108906070
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid
CID 170326010
ethyl 4-[(E)-2-fluorosulfonylethenyl]benzoate
CID 155548244
ethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate
CID 68979803
ethyl 4-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate
CID 2676093
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
1-(4-ethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 131632623
ethyl 4-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]benzoate
CID 7972427
ethyl (2Z)-2-[(3-fluorophenyl)methylidene]-3-oxobutanoate
CID 5388615
butyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate
CID 7927008
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate?
The IUPAC name of ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate (CID 138543086) is ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate is CCOC(=O)c1ccc(/C=C/c2cccc(F)c2)cc1.
What is the InChIKey of ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate?
The InChIKey is ZDKGDDUXYMGVKM-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H15FO2/c1-2-20-17(19)15-10-8-13(9-11-15)6-7-14-4-3-5-16(18)12-14/h3-12H,2H2,1H3/b7-6+.
What are the key properties of ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate?
ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate has a molecular weight of 270.30 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate is sourced from PubChem (CID 138543086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).