2-(4-fluorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate

C18H16FNO4 — CID 7977972

IUPAC2-(4-fluorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)OCCOc1ccc(F)cc1
InChIInChI=1S/C18H16FNO4/c1-13(24-17-6-2-14(12-20)3-7-17)18(21)23-11-10-22-16-8-4-15(19)5-9-16/h2-9,13H,10-11H2,1H3/t13-/m1/s1
InChIKeyVDINGJZQCGDOMH-CYBMUJFWSA-N
MW329.33 g/mol
LogP3.09
Rot. Bonds7

About 2-(4-fluorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate

2-(4-fluorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 7977972) has the molecular formula C18H16FNO4 and a molecular weight of 329.33 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name2-(4-fluorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID7977972
Molecular FormulaC18H16FNO4
Molecular Weight329.33 g/mol
Exact Mass329.11
IUPAC Name2-(4-fluorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)OCCOc1ccc(F)cc1
InChIInChI=1S/C18H16FNO4/c1-13(24-17-6-2-14(12-20)3-7-17)18(21)23-11-10-22-16-8-4-15(19)5-9-16/h2-9,13H,10-11H2,1H3/t13-/m1/s1
InChIKeyVDINGJZQCGDOMH-CYBMUJFWSA-N
XLogP3.09
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7977951
2-(4-cyanophenoxy)-N-[4-(4-fluorophenoxy)butyl]propanamide
CID 51260411
4-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7818685
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983960
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8506017
(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8510584
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7984266
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984106
(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
(2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid
CID 104875948

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of 2-(4-fluorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate (CID 7977972) is 2-(4-fluorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for 2-(4-fluorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for 2-(4-fluorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate is C[C@@H](Oc1ccc(C#N)cc1)C(=O)OCCOc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is VDINGJZQCGDOMH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H16FNO4/c1-13(24-17-6-2-14(12-20)3-7-17)18(21)23-11-10-22-16-8-4-15(19)5-9-16/h2-9,13H,10-11H2,1H3/t13-/m1/s1.
What are the key properties of 2-(4-fluorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate?
2-(4-fluorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 329.33 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7977972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).