ethyl 3-(3-chloro-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate

C12H14ClFO4 — CID 79366466

IUPACethyl 3-(3-chloro-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)C(O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H14ClFO4/c1-3-18-12(16)10(14)11(15)7-4-5-9(17-2)8(13)6-7/h4-6,10-11,15H,3H2,1-2H3
InChIKeyCEYIINBOSNQJFE-UHFFFAOYSA-N
MW276.69 g/mol
LogP2.28
Rot. Bonds5

About ethyl 3-(3-chloro-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate

ethyl 3-(3-chloro-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate (PubChem CID 79366466) has the molecular formula C12H14ClFO4 and a molecular weight of 276.69 g/mol. Its IUPAC name is ethyl 3-(3-chloro-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate
PubChem CID79366466
Molecular FormulaC12H14ClFO4
Molecular Weight276.69 g/mol
Exact Mass276.06
IUPAC Nameethyl 3-(3-chloro-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)C(O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H14ClFO4/c1-3-18-12(16)10(14)11(15)7-4-5-9(17-2)8(13)6-7/h4-6,10-11,15H,3H2,1-2H3
InChIKeyCEYIINBOSNQJFE-UHFFFAOYSA-N
XLogP2.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(3-chloro-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate (CID 79366466) is ethyl 3-(3-chloro-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(3-chloro-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(3-chloro-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate is CCOC(=O)C(F)C(O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of ethyl 3-(3-chloro-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate?
The InChIKey is CEYIINBOSNQJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO4/c1-3-18-12(16)10(14)11(15)7-4-5-9(17-2)8(13)6-7/h4-6,10-11,15H,3H2,1-2H3.
What are the key properties of ethyl 3-(3-chloro-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate?
ethyl 3-(3-chloro-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate has a molecular weight of 276.69 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate is sourced from PubChem (CID 79366466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).