ethyl 4-(4-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-2,4-dioxobutanoate

C13H10FNO6 — CID 155686027

IUPACethyl 4-(4-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc(F)c2[nH]c(=O)oc12
InChIInChI=1S/C13H10FNO6/c1-2-20-12(18)9(17)5-8(16)6-3-4-7(14)10-11(6)21-13(19)15-10/h3-4H,2,5H2,1H3,(H,15,19)
InChIKeyNKVAPVIDLYJXCS-UHFFFAOYSA-N
MW295.22 g/mol
LogP0.97
Rot. Bonds5

About ethyl 4-(4-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-2,4-dioxobutanoate

ethyl 4-(4-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-2,4-dioxobutanoate (PubChem CID 155686027) has the molecular formula C13H10FNO6 and a molecular weight of 295.22 g/mol. Its IUPAC name is ethyl 4-(4-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-2,4-dioxobutanoate
PubChem CID155686027
Molecular FormulaC13H10FNO6
Molecular Weight295.22 g/mol
Exact Mass295.05
IUPAC Nameethyl 4-(4-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc(F)c2[nH]c(=O)oc12
InChIInChI=1S/C13H10FNO6/c1-2-20-12(18)9(17)5-8(16)6-3-4-7(14)10-11(6)21-13(19)15-10/h3-4H,2,5H2,1H3,(H,15,19)
InChIKeyNKVAPVIDLYJXCS-UHFFFAOYSA-N
XLogP0.97
TPSA106.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-2,4-dioxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate
CID 603034
ethyl 4-(5-chloro-2-methylphenyl)-2,4-dioxobutanoate
CID 90277033
ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate
CID 62915178
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
ethyl 4-[2-chloro-4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate
CID 118514710
ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate
CID 91099548
2-O-ethyl 5-O-methyl 8-fluoro-4-oxo-1H-quinoline-2,5-dicarboxylate
CID 58959693
ethyl 4-(7-hydroxy-4-methyl-2-oxo-8-prop-2-enylchromen-6-yl)-2,4-dioxobutanoate
CID 88718378
ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate
CID 11254195
ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate
CID 107539657
ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate
CID 159126386
ethyl 2,4-dioxopentanoate;(4-fluorophenyl)hydrazine
CID 161038157

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-(4-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-2,4-dioxobutanoate (CID 155686027) is ethyl 4-(4-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-(4-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-(4-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1ccc(F)c2[nH]c(=O)oc12.
What is the InChIKey of ethyl 4-(4-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-2,4-dioxobutanoate?
The InChIKey is NKVAPVIDLYJXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO6/c1-2-20-12(18)9(17)5-8(16)6-3-4-7(14)10-11(6)21-13(19)15-10/h3-4H,2,5H2,1H3,(H,15,19).
What are the key properties of ethyl 4-(4-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-2,4-dioxobutanoate?
ethyl 4-(4-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-2,4-dioxobutanoate has a molecular weight of 295.22 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-2,4-dioxobutanoate is sourced from PubChem (CID 155686027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).