ethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate

C13H15FO4 — CID 91655173

IUPACethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate
SMILESCCCOc1ccc(C(=O)C(=O)OCC)cc1F
InChIInChI=1S/C13H15FO4/c1-3-7-18-11-6-5-9(8-10(11)14)12(15)13(16)17-4-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyXDTCOAAJSUVGBI-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.36
Rot. Bonds6

About ethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate

ethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate (PubChem CID 91655173) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is ethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate
PubChem CID91655173
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Nameethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate
SMILESCCCOc1ccc(C(=O)C(=O)OCC)cc1F
InChIInChI=1S/C13H15FO4/c1-3-7-18-11-6-5-9(8-10(11)14)12(15)13(16)17-4-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyXDTCOAAJSUVGBI-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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate
CID 82554095
ethyl 2-(3-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate
CID 117486957
ethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate
CID 91658512
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate
CID 91634042
ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate
CID 82552278
ethyl 2-(2,3-dimethyl-4-propoxyphenyl)-2-oxoacetate
CID 82552544
ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate
CID 117356980
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate
CID 82550718
2-fluoro-4-(3-fluoro-4-propoxyphenyl)-1-propoxybenzene
CID 19799924
ethyl 2-(3-fluoro-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117328159

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate (CID 91655173) is ethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate is CCCOc1ccc(C(=O)C(=O)OCC)cc1F.
What is the InChIKey of ethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate?
The InChIKey is XDTCOAAJSUVGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-3-7-18-11-6-5-9(8-10(11)14)12(15)13(16)17-4-2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate?
ethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate 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 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 91655173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).