acetic acid;5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenol;[5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenyl] acetate;methane

C31H34F2N2O7 — CID 159307122

IUPACacetic acid;5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenol;[5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenyl] acetate;methane
SMILESC.CC(=O)O.CCc1ccc(Oc2cccc(F)n2)c(O)c1.CCc1ccc(Oc2cccc(F)n2)c(OC(C)=O)c1
InChIInChI=1S/C15H14FNO3.C13H12FNO2.C2H4O2.CH4/c1-3-11-7-8-12(13(9-11)19-10(2)18)20-15-6-4-5-14(16)17-15;1-2-9-6-7-11(10(16)8-9)17-13-5-3-4-12(14)15-13;1-2(3)4;/h4-9H,3H2,1-2H3;3-8,16H,2H2,1H3;1H3,(H,3,4);1H4
InChIKeyFOUINKGUIAHRMR-UHFFFAOYSA-N
MW584.62 g/mol
LogP7.51
Rot. Bonds7

About acetic acid;5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenol;[5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenyl] acetate;methane

acetic acid;5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenol;[5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenyl] acetate;methane (PubChem CID 159307122) has the molecular formula C31H34F2N2O7 and a molecular weight of 584.62 g/mol. Its IUPAC name is acetic acid;5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenol;[5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenyl] acetate;methane.

Molecular Properties

Compound Nameacetic acid;5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenol;[5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenyl] acetate;methane
PubChem CID159307122
Molecular FormulaC31H34F2N2O7
Molecular Weight584.62 g/mol
Exact Mass584.23
IUPAC Nameacetic acid;5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenol;[5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenyl] acetate;methane
SMILESC.CC(=O)O.CCc1ccc(Oc2cccc(F)n2)c(O)c1.CCc1ccc(Oc2cccc(F)n2)c(OC(C)=O)c1
InChIInChI=1S/C15H14FNO3.C13H12FNO2.C2H4O2.CH4/c1-3-11-7-8-12(13(9-11)19-10(2)18)20-15-6-4-5-14(16)17-15;1-2-9-6-7-11(10(16)8-9)17-13-5-3-4-12(14)15-13;1-2(3)4;/h4-9H,3H2,1-2H3;3-8,16H,2H2,1H3;1H3,(H,3,4);1H4
InChIKeyFOUINKGUIAHRMR-UHFFFAOYSA-N
XLogP7.51
TPSA128.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze acetic acid;5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenol;[5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenyl] acetate;methane 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

2,6-difluoropyridine;2-fluoro-6-(2-methoxy-4-propylphenoxy)pyridine;2-methoxy-4-propylphenol
CID 158948033
(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
2-(4-ethyl-5-fluoro-2-methoxyphenoxy)-6-fluoropyridine
CID 59191215
(2-chloro-5-ethylphenyl) acetate
CID 142057542
2-[(2,6-difluoro-4-pyridinyl)oxy]-5-propylphenol
CID 59191359
acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate
CID 71380784
1-[2-(4-ethyl-2-methoxyphenoxy)-6-fluorophenyl]ethanone
CID 107665218
2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]ethanol
CID 107708756
5-ethyl-2-(2-fluorophenoxy)phenol;N-[2-(sulfonylamino)ethyl]acetamide
CID 87494500
acetic acid;4-ethyl-2-[6-[6-(5-ethyl-2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;manganese
CID 135673421
1-[3-(4-ethyl-2-methoxyphenoxy)phenyl]ethanone
CID 107665209
(4-ethyl-2-propanoyloxyphenyl) propanoate
CID 90024003

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenol;[5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenyl] acetate;methane?
The IUPAC name of acetic acid;5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenol;[5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenyl] acetate;methane (CID 159307122) is acetic acid;5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenol;[5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenyl] acetate;methane.
What is the SMILES notation for acetic acid;5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenol;[5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenyl] acetate;methane?
The canonical SMILES for acetic acid;5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenol;[5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenyl] acetate;methane is C.CC(=O)O.CCc1ccc(Oc2cccc(F)n2)c(O)c1.CCc1ccc(Oc2cccc(F)n2)c(OC(C)=O)c1.
What is the InChIKey of acetic acid;5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenol;[5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenyl] acetate;methane?
The InChIKey is FOUINKGUIAHRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3.C13H12FNO2.C2H4O2.CH4/c1-3-11-7-8-12(13(9-11)19-10(2)18)20-15-6-4-5-14(16)17-15;1-2-9-6-7-11(10(16)8-9)17-13-5-3-4-12(14)15-13;1-2(3)4;/h4-9H,3H2,1-2H3;3-8,16H,2H2,1H3;1H3,(H,3,4);1H4.
What are the key properties of acetic acid;5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenol;[5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenyl] acetate;methane?
acetic acid;5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenol;[5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenyl] acetate;methane has a molecular weight of 584.62 g/mol, XLogP of 7.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenol;[5-ethyl-2-[(6-fluoro-2-pyridinyl)oxy]phenyl] acetate;methane is sourced from PubChem (CID 159307122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).