ethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate

C14H16F2O5 — CID 117486921

IUPACethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(OC)c(OC)c(C(C)(F)F)c1
InChIInChI=1S/C14H16F2O5/c1-5-21-13(18)11(17)8-6-9(14(2,15)16)12(20-4)10(7-8)19-3/h6-7H,5H2,1-4H3
InChIKeyZYDOEJQGXCBEBS-UHFFFAOYSA-N
MW302.27 g/mol
LogP2.56
Rot. Bonds6

About ethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate

ethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate (PubChem CID 117486921) has the molecular formula C14H16F2O5 and a molecular weight of 302.27 g/mol. Its IUPAC name is ethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate
PubChem CID117486921
Molecular FormulaC14H16F2O5
Molecular Weight302.27 g/mol
Exact Mass302.10
IUPAC Nameethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(OC)c(OC)c(C(C)(F)F)c1
InChIInChI=1S/C14H16F2O5/c1-5-21-13(18)11(17)8-6-9(14(2,15)16)12(20-4)10(7-8)19-3/h6-7H,5H2,1-4H3
InChIKeyZYDOEJQGXCBEBS-UHFFFAOYSA-N
XLogP2.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117411928
ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate
CID 117356980
ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate
CID 117393511
1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone
CID 117353223
diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate
CID 102337359
2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-2-ol
CID 117404583
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate
CID 117490190
ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117433104
ethyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 170557441
ethyl 2-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetate
CID 117489497
ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117466332

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate (CID 117486921) is ethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate is CCOC(=O)C(=O)c1cc(OC)c(OC)c(C(C)(F)F)c1.
What is the InChIKey of ethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate?
The InChIKey is ZYDOEJQGXCBEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O5/c1-5-21-13(18)11(17)8-6-9(14(2,15)16)12(20-4)10(7-8)19-3/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate?
ethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate has a molecular weight of 302.27 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate is sourced from PubChem (CID 117486921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).