ethyl 3-(3-bromo-4-fluorophenyl)-2-oxopropanoate

C11H10BrFO3 — CID 146011406

IUPACethyl 3-(3-bromo-4-fluorophenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C11H10BrFO3/c1-2-16-11(15)10(14)6-7-3-4-9(13)8(12)5-7/h3-5H,2,6H2,1H3
InChIKeyKWXJWOXWXYKCCM-UHFFFAOYSA-N
MW289.10 g/mol
LogP2.26
Rot. Bonds4

About ethyl 3-(3-bromo-4-fluorophenyl)-2-oxopropanoate

ethyl 3-(3-bromo-4-fluorophenyl)-2-oxopropanoate (PubChem CID 146011406) has the molecular formula C11H10BrFO3 and a molecular weight of 289.10 g/mol. Its IUPAC name is ethyl 3-(3-bromo-4-fluorophenyl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(3-bromo-4-fluorophenyl)-2-oxopropanoate
PubChem CID146011406
Molecular FormulaC11H10BrFO3
Molecular Weight289.10 g/mol
Exact Mass287.98
IUPAC Nameethyl 3-(3-bromo-4-fluorophenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C11H10BrFO3/c1-2-16-11(15)10(14)6-7-3-4-9(13)8(12)5-7/h3-5H,2,6H2,1H3
InChIKeyKWXJWOXWXYKCCM-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.10
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromo-4-fluorophenyl)-2-oxopropanoate?
The IUPAC name of ethyl 3-(3-bromo-4-fluorophenyl)-2-oxopropanoate (CID 146011406) is ethyl 3-(3-bromo-4-fluorophenyl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(3-bromo-4-fluorophenyl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(3-bromo-4-fluorophenyl)-2-oxopropanoate is CCOC(=O)C(=O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of ethyl 3-(3-bromo-4-fluorophenyl)-2-oxopropanoate?
The InChIKey is KWXJWOXWXYKCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO3/c1-2-16-11(15)10(14)6-7-3-4-9(13)8(12)5-7/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 3-(3-bromo-4-fluorophenyl)-2-oxopropanoate?
ethyl 3-(3-bromo-4-fluorophenyl)-2-oxopropanoate has a molecular weight of 289.10 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromo-4-fluorophenyl)-2-oxopropanoate is sourced from PubChem (CID 146011406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).