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

C14H18F2O5 — CID 117489497

IUPACethyl 2-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(OC)c(OC)cc1C(C)(F)F
InChIInChI=1S/C14H18F2O5/c1-5-21-13(18)12(17)8-6-10(19-3)11(20-4)7-9(8)14(2,15)16/h6-7,12,17H,5H2,1-4H3
InChIKeyZLQGAHHYVOOYRH-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.41
Rot. Bonds6

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

ethyl 2-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetate (PubChem CID 117489497) has the molecular formula C14H18F2O5 and a molecular weight of 304.29 g/mol. Its IUPAC name is ethyl 2-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetate
PubChem CID117489497
Molecular FormulaC14H18F2O5
Molecular Weight304.29 g/mol
Exact Mass304.11
IUPAC Nameethyl 2-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(OC)c(OC)cc1C(C)(F)F
InChIInChI=1S/C14H18F2O5/c1-5-21-13(18)12(17)8-6-10(19-3)11(20-4)7-9(8)14(2,15)16/h6-7,12,17H,5H2,1-4H3
InChIKeyZLQGAHHYVOOYRH-UHFFFAOYSA-N
XLogP2.41
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2,4-difluoro-5-methoxyphenyl)-2-hydroxyacetate
CID 117367194
ethyl 2-hydroxy-2-(4-hydroxy-2,5-dimethoxyphenyl)acetate
CID 117393736
ethyl 2-[5-(1-fluoroethyl)-2,4-dimethoxyphenyl]-2-hydroxyacetate
CID 117461694
ethyl 2-(2,4-dimethoxy-5-propan-2-ylphenyl)-2-hydroxyacetate
CID 117453752
ethyl 2-hydroxy-2-(2-methoxy-5-methylphenyl)acetate
CID 10775496
ethyl 2-[5-(fluoromethyl)-2,4-dimethoxyphenyl]-2-hydroxyacetate
CID 117433352
ethyl 2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117493187
ethyl 2-(5-bromo-4-methoxy-2-methylphenyl)-2-hydroxyacetate
CID 117487986
ethyl 2-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117481023
ethyl 2-[3-(difluoromethyl)-2-hydroxy-5-methoxyphenyl]-2-hydroxyacetate
CID 117442001
ethyl 2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]-2-hydroxyacetate
CID 117457710
ethyl 2-[5-fluoro-4-methoxy-2-(methoxymethyl)phenyl]-2-hydroxyacetate
CID 117433339

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetate?
The IUPAC name of ethyl 2-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetate (CID 117489497) is ethyl 2-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetate?
The canonical SMILES for ethyl 2-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetate is CCOC(=O)C(O)c1cc(OC)c(OC)cc1C(C)(F)F.
What is the InChIKey of ethyl 2-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetate?
The InChIKey is ZLQGAHHYVOOYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O5/c1-5-21-13(18)12(17)8-6-10(19-3)11(20-4)7-9(8)14(2,15)16/h6-7,12,17H,5H2,1-4H3.
What are the key properties of ethyl 2-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetate?
ethyl 2-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetate has a molecular weight of 304.29 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetate is sourced from PubChem (CID 117489497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).