[(1S)-1-(4-fluorophenyl)ethyl] 2-(4-cyanophenoxy)acetate

C17H14FNO3 — CID 7842738

IUPAC[(1S)-1-(4-fluorophenyl)ethyl] 2-(4-cyanophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(C#N)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H14FNO3/c1-12(14-4-6-15(18)7-5-14)22-17(20)11-21-16-8-2-13(10-19)3-9-16/h2-9,12H,11H2,1H3/t12-/m0/s1
InChIKeyMXPSJSXGHZPJRK-LBPRGKRZSA-N
MW299.30 g/mol
LogP3.38
Rot. Bonds5

About [(1S)-1-(4-fluorophenyl)ethyl] 2-(4-cyanophenoxy)acetate

[(1S)-1-(4-fluorophenyl)ethyl] 2-(4-cyanophenoxy)acetate (PubChem CID 7842738) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)ethyl] 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)ethyl] 2-(4-cyanophenoxy)acetate
PubChem CID7842738
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Name[(1S)-1-(4-fluorophenyl)ethyl] 2-(4-cyanophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(C#N)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H14FNO3/c1-12(14-4-6-15(18)7-5-14)22-17(20)11-21-16-8-2-13(10-19)3-9-16/h2-9,12H,11H2,1H3/t12-/m0/s1
InChIKeyMXPSJSXGHZPJRK-LBPRGKRZSA-N
XLogP3.38
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-phenylethyl] 2-(4-cyanophenoxy)acetate
CID 9140873
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 7843093
[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 9141078
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 9140965
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791469
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 2078238
(2-oxo-1,2-diphenylethyl) 2-(4-cyanophenoxy)acetate
CID 23990439
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-cyanophenoxy)acetate
CID 7605153
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 9141040
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-cyanophenoxy)acetate
CID 7843168
1-(4-fluorophenyl)ethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
CID 18209760
N-[(4-cyanophenyl)methyl]-2-(4-fluorophenoxy)-N-methylacetamide
CID 39858491

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 2-(4-cyanophenoxy)acetate?
The IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 2-(4-cyanophenoxy)acetate (CID 7842738) is [(1S)-1-(4-fluorophenyl)ethyl] 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)ethyl] 2-(4-cyanophenoxy)acetate?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)ethyl] 2-(4-cyanophenoxy)acetate is C[C@H](OC(=O)COc1ccc(C#N)cc1)c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)ethyl] 2-(4-cyanophenoxy)acetate?
The InChIKey is MXPSJSXGHZPJRK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H14FNO3/c1-12(14-4-6-15(18)7-5-14)22-17(20)11-21-16-8-2-13(10-19)3-9-16/h2-9,12H,11H2,1H3/t12-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)ethyl] 2-(4-cyanophenoxy)acetate?
[(1S)-1-(4-fluorophenyl)ethyl] 2-(4-cyanophenoxy)acetate has a molecular weight of 299.30 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)ethyl] 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 7842738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).