[2-(4-fluorophenyl)-2-oxoethyl] 3-phenylprop-2-ynoate

C17H11FO3 — CID 102518021

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 3-phenylprop-2-ynoate
SMILESO=C(C#Cc1ccccc1)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H11FO3/c18-15-9-7-14(8-10-15)16(19)12-21-17(20)11-6-13-4-2-1-3-5-13/h1-5,7-10H,12H2
InChIKeyMGALKMVWMPSPRW-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.60
Rot. Bonds3

About [2-(4-fluorophenyl)-2-oxoethyl] 3-phenylprop-2-ynoate

[2-(4-fluorophenyl)-2-oxoethyl] 3-phenylprop-2-ynoate (PubChem CID 102518021) has the molecular formula C17H11FO3 and a molecular weight of 282.27 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 3-phenylprop-2-ynoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 3-phenylprop-2-ynoate
PubChem CID102518021
Molecular FormulaC17H11FO3
Molecular Weight282.27 g/mol
Exact Mass282.07
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 3-phenylprop-2-ynoate
SMILESO=C(C#Cc1ccccc1)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H11FO3/c18-15-9-7-14(8-10-15)16(19)12-21-17(20)11-6-13-4-2-1-3-5-13/h1-5,7-10H,12H2
InChIKeyMGALKMVWMPSPRW-UHFFFAOYSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(4-fluorophenyl)-2-oxoethyl] 3-phenylprop-2-ynoate 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

2-oxopropyl 3-(4-fluorophenyl)prop-2-ynoate
CID 172809808
4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate
CID 2755244
[2-(4-fluorophenyl)-2-oxoethyl] N-methylcarbamate
CID 144688613
[2-(4-fluorophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7625196
(4-fluorophenyl)-[3-(2-phenylethynyl)phenyl]methanone
CID 68993545
butyl 3-phenylprop-2-ynoate
CID 11769566
4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one
CID 71423525
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 3904587
4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239651
2-(phenylmethoxymethyl)prop-2-enyl 3-phenylprop-2-ynoate
CID 42624934
ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane
CID 139256864
2-phenacyloxy-1-phenylethanone
CID 12781821

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 3-phenylprop-2-ynoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 3-phenylprop-2-ynoate (CID 102518021) is [2-(4-fluorophenyl)-2-oxoethyl] 3-phenylprop-2-ynoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 3-phenylprop-2-ynoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 3-phenylprop-2-ynoate is O=C(C#Cc1ccccc1)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 3-phenylprop-2-ynoate?
The InChIKey is MGALKMVWMPSPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FO3/c18-15-9-7-14(8-10-15)16(19)12-21-17(20)11-6-13-4-2-1-3-5-13/h1-5,7-10H,12H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 3-phenylprop-2-ynoate?
[2-(4-fluorophenyl)-2-oxoethyl] 3-phenylprop-2-ynoate has a molecular weight of 282.27 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 3-phenylprop-2-ynoate is sourced from PubChem (CID 102518021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).