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

C13H17FO5 — CID 117433352

IUPACethyl 2-[5-(fluoromethyl)-2,4-dimethoxyphenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(CF)c(OC)cc1OC
InChIInChI=1S/C13H17FO5/c1-4-19-13(16)12(15)9-5-8(7-14)10(17-2)6-11(9)18-3/h5-6,12,15H,4,7H2,1-3H3
InChIKeyBCYDEMWPVOMWTE-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.77
Rot. Bonds6

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

ethyl 2-[5-(fluoromethyl)-2,4-dimethoxyphenyl]-2-hydroxyacetate (PubChem CID 117433352) has the molecular formula C13H17FO5 and a molecular weight of 272.27 g/mol. Its IUPAC name is ethyl 2-[5-(fluoromethyl)-2,4-dimethoxyphenyl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-[5-(fluoromethyl)-2,4-dimethoxyphenyl]-2-hydroxyacetate
PubChem CID117433352
Molecular FormulaC13H17FO5
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Nameethyl 2-[5-(fluoromethyl)-2,4-dimethoxyphenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(CF)c(OC)cc1OC
InChIInChI=1S/C13H17FO5/c1-4-19-13(16)12(15)9-5-8(7-14)10(17-2)6-11(9)18-3/h5-6,12,15H,4,7H2,1-3H3
InChIKeyBCYDEMWPVOMWTE-UHFFFAOYSA-N
XLogP1.77
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]-2-hydroxyacetate
CID 117457710
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-(4-hydroxy-2,5-dimethoxyphenyl)acetate
CID 117393736
ethyl 2-hydroxy-2-(2-methoxy-5-methylphenyl)acetate
CID 10775496
ethyl 2-(2,4-difluoro-5-methoxyphenyl)-2-hydroxyacetate
CID 117367194
ethyl 2-[2-(fluoromethyl)phenyl]-2-hydroxyacetate
CID 117302711
ethyl 2-[5-fluoro-4-methoxy-2-(methoxymethyl)phenyl]-2-hydroxyacetate
CID 117433339
2-amino-2-[4-(fluoromethyl)-2,5-dimethoxyphenyl]acetic acid
CID 117359338
ethyl 2-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetate
CID 117489497
ethyl 2-(3-bromo-2-fluoro-5-methoxyphenyl)-2-hydroxyacetate
CID 117492085
ethyl 2-(5-bromo-4-methoxy-2-methylphenyl)-2-hydroxyacetate
CID 117487986

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(fluoromethyl)-2,4-dimethoxyphenyl]-2-hydroxyacetate?
The IUPAC name of ethyl 2-[5-(fluoromethyl)-2,4-dimethoxyphenyl]-2-hydroxyacetate (CID 117433352) is ethyl 2-[5-(fluoromethyl)-2,4-dimethoxyphenyl]-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-[5-(fluoromethyl)-2,4-dimethoxyphenyl]-2-hydroxyacetate?
The canonical SMILES for ethyl 2-[5-(fluoromethyl)-2,4-dimethoxyphenyl]-2-hydroxyacetate is CCOC(=O)C(O)c1cc(CF)c(OC)cc1OC.
What is the InChIKey of ethyl 2-[5-(fluoromethyl)-2,4-dimethoxyphenyl]-2-hydroxyacetate?
The InChIKey is BCYDEMWPVOMWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO5/c1-4-19-13(16)12(15)9-5-8(7-14)10(17-2)6-11(9)18-3/h5-6,12,15H,4,7H2,1-3H3.
What are the key properties of ethyl 2-[5-(fluoromethyl)-2,4-dimethoxyphenyl]-2-hydroxyacetate?
ethyl 2-[5-(fluoromethyl)-2,4-dimethoxyphenyl]-2-hydroxyacetate has a molecular weight of 272.27 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(fluoromethyl)-2,4-dimethoxyphenyl]-2-hydroxyacetate is sourced from PubChem (CID 117433352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).