[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate

C18H14FNO4 — CID 47003917

IUPAC[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
SMILESCC(Oc1ccc(C#N)cc1)C(=O)OCC(=O)c1ccccc1F
InChIInChI=1S/C18H14FNO4/c1-12(24-14-8-6-13(10-20)7-9-14)18(22)23-11-17(21)15-4-2-3-5-16(15)19/h2-9,12H,11H2,1H3
InChIKeyDZGVYGKVMKIKBE-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.89
Rot. Bonds6

About [2-(2-fluorophenyl)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate

[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate (PubChem CID 47003917) has the molecular formula C18H14FNO4 and a molecular weight of 327.31 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
PubChem CID47003917
Molecular FormulaC18H14FNO4
Molecular Weight327.31 g/mol
Exact Mass327.09
IUPAC Name[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
SMILESCC(Oc1ccc(C#N)cc1)C(=O)OCC(=O)c1ccccc1F
InChIInChI=1S/C18H14FNO4/c1-12(24-14-8-6-13(10-20)7-9-14)18(22)23-11-17(21)15-4-2-3-5-16(15)19/h2-9,12H,11H2,1H3
InChIKeyDZGVYGKVMKIKBE-UHFFFAOYSA-N
XLogP2.89
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-fluorophenyl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 40617317
4-[2-(2-fluorophenyl)-2-oxoethoxy]benzonitrile
CID 2440861
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7978067
(3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate
CID 7984032
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983674
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983734
2-(4-fluorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7977972
[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984215
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 9487236
[2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984059
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984106

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate (CID 47003917) is [2-(2-fluorophenyl)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-(2-fluorophenyl)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-(2-fluorophenyl)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate is CC(Oc1ccc(C#N)cc1)C(=O)OCC(=O)c1ccccc1F.
What is the InChIKey of [2-(2-fluorophenyl)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate?
The InChIKey is DZGVYGKVMKIKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO4/c1-12(24-14-8-6-13(10-20)7-9-14)18(22)23-11-17(21)15-4-2-3-5-16(15)19/h2-9,12H,11H2,1H3.
What are the key properties of [2-(2-fluorophenyl)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate?
[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate has a molecular weight of 327.31 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 47003917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).