ethyl 2-(4-fluoro-2,3-dimethoxy-6-methylphenyl)-2-hydroxyacetate

C13H17FO5 — CID 117433354

IUPACethyl 2-(4-fluoro-2,3-dimethoxy-6-methylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1c(C)cc(F)c(OC)c1OC
InChIInChI=1S/C13H17FO5/c1-5-19-13(16)10(15)9-7(2)6-8(14)11(17-3)12(9)18-4/h6,10,15H,5H2,1-4H3
InChIKeySPCJWEMFQHAVRZ-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.75
Rot. Bonds5

About ethyl 2-(4-fluoro-2,3-dimethoxy-6-methylphenyl)-2-hydroxyacetate

ethyl 2-(4-fluoro-2,3-dimethoxy-6-methylphenyl)-2-hydroxyacetate (PubChem CID 117433354) has the molecular formula C13H17FO5 and a molecular weight of 272.27 g/mol. Its IUPAC name is ethyl 2-(4-fluoro-2,3-dimethoxy-6-methylphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(4-fluoro-2,3-dimethoxy-6-methylphenyl)-2-hydroxyacetate
PubChem CID117433354
Molecular FormulaC13H17FO5
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Nameethyl 2-(4-fluoro-2,3-dimethoxy-6-methylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1c(C)cc(F)c(OC)c1OC
InChIInChI=1S/C13H17FO5/c1-5-19-13(16)10(15)9-7(2)6-8(14)11(17-3)12(9)18-4/h6,10,15H,5H2,1-4H3
InChIKeySPCJWEMFQHAVRZ-UHFFFAOYSA-N
XLogP1.75
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3,6-difluoro-2-methoxyphenyl)-2-hydroxyacetate
CID 117367210
ethyl 2-(3-fluoro-2,6-dimethoxyphenyl)-2-hydroxyacetate
CID 117398829
ethyl 2-(3-bromo-2-methoxy-6-methylphenyl)-2-hydroxyacetate
CID 117487989
ethyl 2-hydroxy-2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)acetate
CID 117388878
ethyl 2-(3-fluoro-2-methoxy-4-methylphenyl)-2-hydroxyacetate
CID 117357394
ethyl 2-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2-hydroxyacetate
CID 117443299
ethyl 2-hydroxy-2-(2,3,6-trimethoxyphenyl)acetate
CID 117428823
ethyl 2-(2,6-difluoro-3-methoxyphenyl)-2-hydroxyacetate
CID 117367196
ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate
CID 170885235
ethyl 2-(2,4-difluoro-5-methoxyphenyl)-2-hydroxyacetate
CID 117367194
ethyl 2-(3-bromo-4-fluoro-2-methoxyphenyl)-2-hydroxyacetate
CID 117492087
ethyl 2-(3-chloro-4-fluoro-2-methoxyphenyl)-2-hydroxyacetate
CID 117411374

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoro-2,3-dimethoxy-6-methylphenyl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(4-fluoro-2,3-dimethoxy-6-methylphenyl)-2-hydroxyacetate (CID 117433354) is ethyl 2-(4-fluoro-2,3-dimethoxy-6-methylphenyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(4-fluoro-2,3-dimethoxy-6-methylphenyl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(4-fluoro-2,3-dimethoxy-6-methylphenyl)-2-hydroxyacetate is CCOC(=O)C(O)c1c(C)cc(F)c(OC)c1OC.
What is the InChIKey of ethyl 2-(4-fluoro-2,3-dimethoxy-6-methylphenyl)-2-hydroxyacetate?
The InChIKey is SPCJWEMFQHAVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO5/c1-5-19-13(16)10(15)9-7(2)6-8(14)11(17-3)12(9)18-4/h6,10,15H,5H2,1-4H3.
What are the key properties of ethyl 2-(4-fluoro-2,3-dimethoxy-6-methylphenyl)-2-hydroxyacetate?
ethyl 2-(4-fluoro-2,3-dimethoxy-6-methylphenyl)-2-hydroxyacetate has a molecular weight of 272.27 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoro-2,3-dimethoxy-6-methylphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117433354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).