methyl 4-(4-fluoro-3-hydroxyphenyl)-2,4-dioxobutanoate

C11H9FO5 — CID 121320590

IUPACmethyl 4-(4-fluoro-3-hydroxyphenyl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1ccc(F)c(O)c1
InChIInChI=1S/C11H9FO5/c1-17-11(16)10(15)5-8(13)6-2-3-7(12)9(14)4-6/h2-4,14H,5H2,1H3
InChIKeyROROEXFSPWPQGR-UHFFFAOYSA-N
MW240.19 g/mol
LogP0.85
Rot. Bonds4

About methyl 4-(4-fluoro-3-hydroxyphenyl)-2,4-dioxobutanoate

methyl 4-(4-fluoro-3-hydroxyphenyl)-2,4-dioxobutanoate (PubChem CID 121320590) has the molecular formula C11H9FO5 and a molecular weight of 240.19 g/mol. Its IUPAC name is methyl 4-(4-fluoro-3-hydroxyphenyl)-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-fluoro-3-hydroxyphenyl)-2,4-dioxobutanoate
PubChem CID121320590
Molecular FormulaC11H9FO5
Molecular Weight240.19 g/mol
Exact Mass240.04
IUPAC Namemethyl 4-(4-fluoro-3-hydroxyphenyl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1ccc(F)c(O)c1
InChIInChI=1S/C11H9FO5/c1-17-11(16)10(15)5-8(13)6-2-3-7(12)9(14)4-6/h2-4,14H,5H2,1H3
InChIKeyROROEXFSPWPQGR-UHFFFAOYSA-N
XLogP0.85
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.19
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate
CID 62915178
2-bromo-1-(4-fluoro-3-hydroxyphenyl)ethanone
CID 126970439
methyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate
CID 3803733
N-ethyl-4-fluoro-3-hydroxybenzamide
CID 130057561
methyl 3-(3,4-difluorophenyl)-3-oxopropanoate
CID 79023808
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate
CID 4736883
propan-2-yl 4-fluoro-3-hydroxybenzoate
CID 146035224
methyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate
CID 17024669
4-fluoro-3-hydroxy-N-propylbenzamide
CID 130057564
1-(3,4-difluorophenyl)pentane-1,3-dione
CID 23234486
ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate
CID 91099548
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluoro-3-hydroxyphenyl)-2,4-dioxobutanoate?
The IUPAC name of methyl 4-(4-fluoro-3-hydroxyphenyl)-2,4-dioxobutanoate (CID 121320590) is methyl 4-(4-fluoro-3-hydroxyphenyl)-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-(4-fluoro-3-hydroxyphenyl)-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-(4-fluoro-3-hydroxyphenyl)-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)c1ccc(F)c(O)c1.
What is the InChIKey of methyl 4-(4-fluoro-3-hydroxyphenyl)-2,4-dioxobutanoate?
The InChIKey is ROROEXFSPWPQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FO5/c1-17-11(16)10(15)5-8(13)6-2-3-7(12)9(14)4-6/h2-4,14H,5H2,1H3.
What are the key properties of methyl 4-(4-fluoro-3-hydroxyphenyl)-2,4-dioxobutanoate?
methyl 4-(4-fluoro-3-hydroxyphenyl)-2,4-dioxobutanoate has a molecular weight of 240.19 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluoro-3-hydroxyphenyl)-2,4-dioxobutanoate is sourced from PubChem (CID 121320590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).