ethyl 3-[4-bromo-5-(cyanomethoxy)-2-fluorophenyl]-3-oxopropanoate

C13H11BrFNO4 — CID 21265582

IUPACethyl 3-[4-bromo-5-(cyanomethoxy)-2-fluorophenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(OCC#N)c(Br)cc1F
InChIInChI=1S/C13H11BrFNO4/c1-2-19-13(18)7-11(17)8-5-12(20-4-3-16)9(14)6-10(8)15/h5-6H,2,4,7H2,1H3
InChIKeyOKJRNPJMBBMNLH-UHFFFAOYSA-N
MW344.14 g/mol
LogP2.63
Rot. Bonds6

About ethyl 3-[4-bromo-5-(cyanomethoxy)-2-fluorophenyl]-3-oxopropanoate

ethyl 3-[4-bromo-5-(cyanomethoxy)-2-fluorophenyl]-3-oxopropanoate (PubChem CID 21265582) has the molecular formula C13H11BrFNO4 and a molecular weight of 344.14 g/mol. Its IUPAC name is ethyl 3-[4-bromo-5-(cyanomethoxy)-2-fluorophenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-bromo-5-(cyanomethoxy)-2-fluorophenyl]-3-oxopropanoate
PubChem CID21265582
Molecular FormulaC13H11BrFNO4
Molecular Weight344.14 g/mol
Exact Mass342.99
IUPAC Nameethyl 3-[4-bromo-5-(cyanomethoxy)-2-fluorophenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(OCC#N)c(Br)cc1F
InChIInChI=1S/C13H11BrFNO4/c1-2-19-13(18)7-11(17)8-5-12(20-4-3-16)9(14)6-10(8)15/h5-6H,2,4,7H2,1H3
InChIKeyOKJRNPJMBBMNLH-UHFFFAOYSA-N
XLogP2.63
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.14
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate
CID 158306451
ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate
CID 156848320
ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
CID 156848780
ethyl 3-(4-bromo-3-fluorophenyl)-3-oxopropanoate
CID 53404614
ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate
CID 107539657
2-(4-bromo-2,5-difluorophenoxy)acetonitrile
CID 91658316
ethyl 3-(2-fluorobenzene-5-id-1-yl)-3-oxopropanoate;yttrium(3+)
CID 20794285
3-[4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]-3-oxopropanoate
CID 22359301
ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate
CID 90110270
ethyl 2-[4-(2-bromoacetyl)-2,5-difluorophenoxy]acetate
CID 18620132
ethyl 3-(2,5-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate
CID 91827957
ethyl 2-bromo-5-cyano-4-fluorobenzoate
CID 121227696

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-bromo-5-(cyanomethoxy)-2-fluorophenyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-bromo-5-(cyanomethoxy)-2-fluorophenyl]-3-oxopropanoate (CID 21265582) is ethyl 3-[4-bromo-5-(cyanomethoxy)-2-fluorophenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-bromo-5-(cyanomethoxy)-2-fluorophenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-bromo-5-(cyanomethoxy)-2-fluorophenyl]-3-oxopropanoate is CCOC(=O)CC(=O)c1cc(OCC#N)c(Br)cc1F.
What is the InChIKey of ethyl 3-[4-bromo-5-(cyanomethoxy)-2-fluorophenyl]-3-oxopropanoate?
The InChIKey is OKJRNPJMBBMNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO4/c1-2-19-13(18)7-11(17)8-5-12(20-4-3-16)9(14)6-10(8)15/h5-6H,2,4,7H2,1H3.
What are the key properties of ethyl 3-[4-bromo-5-(cyanomethoxy)-2-fluorophenyl]-3-oxopropanoate?
ethyl 3-[4-bromo-5-(cyanomethoxy)-2-fluorophenyl]-3-oxopropanoate has a molecular weight of 344.14 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-bromo-5-(cyanomethoxy)-2-fluorophenyl]-3-oxopropanoate is sourced from PubChem (CID 21265582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).