3-methoxy-3-oxo-2-(2,3,5,6-tetrafluorophenoxy)propanoic acid

C10H6F4O5 — CID 59256880

IUPAC3-methoxy-3-oxo-2-(2,3,5,6-tetrafluorophenoxy)propanoic acid
SMILESCOC(=O)C(Oc1c(F)c(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C10H6F4O5/c1-18-10(17)8(9(15)16)19-7-5(13)3(11)2-4(12)6(7)14/h2,8H,1H3,(H,15,16)
InChIKeyNBDDRBOVOYRGEL-UHFFFAOYSA-N
MW282.14 g/mol
LogP1.25
Rot. Bonds4

About 3-methoxy-3-oxo-2-(2,3,5,6-tetrafluorophenoxy)propanoic acid

3-methoxy-3-oxo-2-(2,3,5,6-tetrafluorophenoxy)propanoic acid (PubChem CID 59256880) has the molecular formula C10H6F4O5 and a molecular weight of 282.14 g/mol. Its IUPAC name is 3-methoxy-3-oxo-2-(2,3,5,6-tetrafluorophenoxy)propanoic acid.

Molecular Properties

Compound Name3-methoxy-3-oxo-2-(2,3,5,6-tetrafluorophenoxy)propanoic acid
PubChem CID59256880
Molecular FormulaC10H6F4O5
Molecular Weight282.14 g/mol
Exact Mass282.02
IUPAC Name3-methoxy-3-oxo-2-(2,3,5,6-tetrafluorophenoxy)propanoic acid
SMILESCOC(=O)C(Oc1c(F)c(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C10H6F4O5/c1-18-10(17)8(9(15)16)19-7-5(13)3(11)2-4(12)6(7)14/h2,8H,1H3,(H,15,16)
InChIKeyNBDDRBOVOYRGEL-UHFFFAOYSA-N
XLogP1.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate
CID 130143027
(3R)-3-(2,3,5,6-tetrafluorophenoxy)butanoic acid
CID 103548238
methyl (2R)-2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate;hydrochloride
CID 171230098
ethyl 2-fluoro-2-(2,3,5,6-tetrafluorophenoxy)acetate
CID 103288804
methyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate
CID 103288839
(2,3,5,6-tetrafluorophenyl) N-methylcarbamate
CID 155696614
methyl 2-(propylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate
CID 103289999
2-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 22134602
methyl (3,4,6-trifluoro-2-methylphenyl) carbonate
CID 137390650
methyl 4-hydroxy-3-methyl-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 145399399
3-methoxy-2-(2,3,5,6-tetrafluoroanilino)propanoic acid
CID 107645191
dimethyl 2-(3-fluorophenoxy)propanedioate
CID 94688000

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-oxo-2-(2,3,5,6-tetrafluorophenoxy)propanoic acid?
The IUPAC name of 3-methoxy-3-oxo-2-(2,3,5,6-tetrafluorophenoxy)propanoic acid (CID 59256880) is 3-methoxy-3-oxo-2-(2,3,5,6-tetrafluorophenoxy)propanoic acid.
What is the SMILES notation for 3-methoxy-3-oxo-2-(2,3,5,6-tetrafluorophenoxy)propanoic acid?
The canonical SMILES for 3-methoxy-3-oxo-2-(2,3,5,6-tetrafluorophenoxy)propanoic acid is COC(=O)C(Oc1c(F)c(F)cc(F)c1F)C(=O)O.
What is the InChIKey of 3-methoxy-3-oxo-2-(2,3,5,6-tetrafluorophenoxy)propanoic acid?
The InChIKey is NBDDRBOVOYRGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4O5/c1-18-10(17)8(9(15)16)19-7-5(13)3(11)2-4(12)6(7)14/h2,8H,1H3,(H,15,16).
What are the key properties of 3-methoxy-3-oxo-2-(2,3,5,6-tetrafluorophenoxy)propanoic acid?
3-methoxy-3-oxo-2-(2,3,5,6-tetrafluorophenoxy)propanoic acid has a molecular weight of 282.14 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-oxo-2-(2,3,5,6-tetrafluorophenoxy)propanoic acid is sourced from PubChem (CID 59256880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).