ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate

C12H10BrFO4 — CID 62915178

IUPACethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H10BrFO4/c1-2-18-12(17)11(16)6-10(15)7-3-4-9(14)8(13)5-7/h3-5H,2,6H2,1H3
InChIKeyFEAIBQQGGQUSOA-UHFFFAOYSA-N
MW317.11 g/mol
LogP2.29
Rot. Bonds5

About ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate

ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate (PubChem CID 62915178) has the molecular formula C12H10BrFO4 and a molecular weight of 317.11 g/mol. Its IUPAC name is ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate
PubChem CID62915178
Molecular FormulaC12H10BrFO4
Molecular Weight317.11 g/mol
Exact Mass315.97
IUPAC Nameethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H10BrFO4/c1-2-18-12(17)11(16)6-10(15)7-3-4-9(14)8(13)5-7/h3-5H,2,6H2,1H3
InChIKeyFEAIBQQGGQUSOA-UHFFFAOYSA-N
XLogP2.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.11
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 62914265
ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate
CID 91099548
ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate
CID 11254195
ethyl 3-(4-bromo-3-fluorophenyl)-3-oxopropanoate
CID 53404614
methyl 4-(4-fluoro-3-hydroxyphenyl)-2,4-dioxobutanoate
CID 121320590
ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate
CID 118515372
2-bromo-1-(3-bromo-4-fluorophenyl)ethanone
CID 2782783
1-(3-bromo-4-fluorophenyl)pentan-1-one
CID 79736061
ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate
CID 603034
1-(3-bromo-4-fluorophenyl)-3-pyridin-4-ylpropane-1,3-dione
CID 55130699
1-(3-bromo-4-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
CID 62913901
ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate
CID 90110270

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate (CID 62915178) is ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate?
The InChIKey is FEAIBQQGGQUSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFO4/c1-2-18-12(17)11(16)6-10(15)7-3-4-9(14)8(13)5-7/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate?
ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate has a molecular weight of 317.11 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate is sourced from PubChem (CID 62915178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).