methyl 3-(4,5-difluoro-2,3-dihydroxyphenyl)-3-oxopropanoate

C10H8F2O5 — CID 141416717

IUPACmethyl 3-(4,5-difluoro-2,3-dihydroxyphenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cc(F)c(F)c(O)c1O
InChIInChI=1S/C10H8F2O5/c1-17-7(14)3-6(13)4-2-5(11)8(12)10(16)9(4)15/h2,15-16H,3H2,1H3
InChIKeySJUNUUDKGHANQI-UHFFFAOYSA-N
MW246.16 g/mol
LogP1.12
Rot. Bonds3

About methyl 3-(4,5-difluoro-2,3-dihydroxyphenyl)-3-oxopropanoate

methyl 3-(4,5-difluoro-2,3-dihydroxyphenyl)-3-oxopropanoate (PubChem CID 141416717) has the molecular formula C10H8F2O5 and a molecular weight of 246.16 g/mol. Its IUPAC name is methyl 3-(4,5-difluoro-2,3-dihydroxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4,5-difluoro-2,3-dihydroxyphenyl)-3-oxopropanoate
PubChem CID141416717
Molecular FormulaC10H8F2O5
Molecular Weight246.16 g/mol
Exact Mass246.03
IUPAC Namemethyl 3-(4,5-difluoro-2,3-dihydroxyphenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cc(F)c(F)c(O)c1O
InChIInChI=1S/C10H8F2O5/c1-17-7(14)3-6(13)4-2-5(11)8(12)10(16)9(4)15/h2,15-16H,3H2,1H3
InChIKeySJUNUUDKGHANQI-UHFFFAOYSA-N
XLogP1.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.16
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate
CID 22908087
2,4,5-trifluoro-3-hydroxy-N-(2-methoxyethoxy)benzamide
CID 82722465
methyl 3-(3,5-difluorophenyl)-3-oxopropanoate
CID 69051625
methyl 3-(3,4-difluorophenyl)-3-oxopropanoate
CID 79023808
ethyl 3-(2,5-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate
CID 91827957
N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 55026463
2-amino-1-(2,4,5-trifluoro-3-hydroxyphenyl)ethanone
CID 117115595
methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate
CID 70925530
methyl 3-(2,5-dimethylfuran-3-yl)-3-oxopropanoate
CID 79679462
methyl 3-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]propanoate
CID 61007496
ethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate
CID 137332818
ethyl 2-[ethyl-(2,4,5-trifluoro-3-hydroxybenzoyl)amino]acetate
CID 61011714

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,5-difluoro-2,3-dihydroxyphenyl)-3-oxopropanoate?
The IUPAC name of methyl 3-(4,5-difluoro-2,3-dihydroxyphenyl)-3-oxopropanoate (CID 141416717) is methyl 3-(4,5-difluoro-2,3-dihydroxyphenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4,5-difluoro-2,3-dihydroxyphenyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4,5-difluoro-2,3-dihydroxyphenyl)-3-oxopropanoate is COC(=O)CC(=O)c1cc(F)c(F)c(O)c1O.
What is the InChIKey of methyl 3-(4,5-difluoro-2,3-dihydroxyphenyl)-3-oxopropanoate?
The InChIKey is SJUNUUDKGHANQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O5/c1-17-7(14)3-6(13)4-2-5(11)8(12)10(16)9(4)15/h2,15-16H,3H2,1H3.
What are the key properties of methyl 3-(4,5-difluoro-2,3-dihydroxyphenyl)-3-oxopropanoate?
methyl 3-(4,5-difluoro-2,3-dihydroxyphenyl)-3-oxopropanoate has a molecular weight of 246.16 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,5-difluoro-2,3-dihydroxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 141416717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).