ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate

C13H15FO4 — CID 90110270

IUPACethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(F)c(OCC)c1
InChIInChI=1S/C13H15FO4/c1-3-17-12-7-9(5-6-10(12)14)11(15)8-13(16)18-4-2/h5-7H,3-4,8H2,1-2H3
InChIKeyDTTGJSVULKOZGC-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.36
Rot. Bonds6

About ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate

ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate (PubChem CID 90110270) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate
PubChem CID90110270
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Nameethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(F)c(OCC)c1
InChIInChI=1S/C13H15FO4/c1-3-17-12-7-9(5-6-10(12)14)11(15)8-13(16)18-4-2/h5-7H,3-4,8H2,1-2H3
InChIKeyDTTGJSVULKOZGC-UHFFFAOYSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-bromo-3-fluorophenyl)-3-oxopropanoate
CID 53404614
ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate
CID 114016246
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
ethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate
CID 169291384
1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone
CID 91656438
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176
ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate
CID 91173262
1-(4-ethoxy-3-fluorophenyl)-3-hydroxypropan-1-one
CID 95441414
ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate
CID 20814225
methyl 3-(3,4-difluorophenyl)-3-oxopropanoate
CID 79023808
ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate
CID 163297942
ethyl 3-(2,5-difluorophenoxy)propanoate
CID 63268646

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate (CID 90110270) is ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc(F)c(OCC)c1.
What is the InChIKey of ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate?
The InChIKey is DTTGJSVULKOZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-3-17-12-7-9(5-6-10(12)14)11(15)8-13(16)18-4-2/h5-7H,3-4,8H2,1-2H3.
What are the key properties of ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate?
ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate has a molecular weight of 254.26 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 90110270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).