3-(4-fluorophenyl)selanylprop-2-ynyl benzoate

C16H11FO2Se — CID 162397569

IUPAC3-(4-fluorophenyl)selanylprop-2-ynyl benzoate
SMILESO=C(OCC#C[Se]c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C16H11FO2Se/c17-14-7-9-15(10-8-14)20-12-4-11-19-16(18)13-5-2-1-3-6-13/h1-3,5-10H,11H2
InChIKeyGETUFGVXUWJEEW-UHFFFAOYSA-N
MW333.22 g/mol
LogP1.97
Rot. Bonds3

About 3-(4-fluorophenyl)selanylprop-2-ynyl benzoate

3-(4-fluorophenyl)selanylprop-2-ynyl benzoate (PubChem CID 162397569) has the molecular formula C16H11FO2Se and a molecular weight of 333.22 g/mol. Its IUPAC name is 3-(4-fluorophenyl)selanylprop-2-ynyl benzoate.

Molecular Properties

Compound Name3-(4-fluorophenyl)selanylprop-2-ynyl benzoate
PubChem CID162397569
Molecular FormulaC16H11FO2Se
Molecular Weight333.22 g/mol
Exact Mass333.99
IUPAC Name3-(4-fluorophenyl)selanylprop-2-ynyl benzoate
SMILESO=C(OCC#C[Se]c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C16H11FO2Se/c17-14-7-9-15(10-8-14)20-12-4-11-19-16(18)13-5-2-1-3-6-13/h1-3,5-10H,11H2
InChIKeyGETUFGVXUWJEEW-UHFFFAOYSA-N
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(trifluoromethyl)phenyl]selanylprop-2-ynyl benzoate
CID 162397570
3-(2,4,6-trimethylphenyl)selanylprop-2-ynyl benzoate
CID 162397607
3-(2-methoxyphenyl)prop-2-ynyl benzoate
CID 162397532
(4-fluorophenyl)-phenylmethanone
CID 161464622
[2-(4-fluoroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 2606526
[(E)-3-bromo-3-phenylprop-2-enyl] 4-fluorobenzoate
CID 135038645
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-benzoylbenzoate
CID 7203975
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
diphenylmethanone;4-fluoroaniline
CID 174706224
2,2,2-trihydroxyethyl benzoate
CID 150026963
[(E)-4,4,4-trifluorobut-2-enyl] benzoate
CID 59287958

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)selanylprop-2-ynyl benzoate?
The IUPAC name of 3-(4-fluorophenyl)selanylprop-2-ynyl benzoate (CID 162397569) is 3-(4-fluorophenyl)selanylprop-2-ynyl benzoate.
What is the SMILES notation for 3-(4-fluorophenyl)selanylprop-2-ynyl benzoate?
The canonical SMILES for 3-(4-fluorophenyl)selanylprop-2-ynyl benzoate is O=C(OCC#C[Se]c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 3-(4-fluorophenyl)selanylprop-2-ynyl benzoate?
The InChIKey is GETUFGVXUWJEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FO2Se/c17-14-7-9-15(10-8-14)20-12-4-11-19-16(18)13-5-2-1-3-6-13/h1-3,5-10H,11H2.
What are the key properties of 3-(4-fluorophenyl)selanylprop-2-ynyl benzoate?
3-(4-fluorophenyl)selanylprop-2-ynyl benzoate has a molecular weight of 333.22 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)selanylprop-2-ynyl benzoate is sourced from PubChem (CID 162397569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).