ethyl 3-(2-chloro-6-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate

C12H13ClF2O4 — CID 104818468

IUPACethyl 3-(2-chloro-6-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)c1c(Cl)cccc1OC
InChIInChI=1S/C12H13ClF2O4/c1-3-19-11(17)12(14,15)10(16)9-7(13)5-4-6-8(9)18-2/h4-6,10,16H,3H2,1-2H3
InChIKeyZIGOZBTVLAGNQK-UHFFFAOYSA-N
MW294.68 g/mol
LogP2.58
Rot. Bonds5

About ethyl 3-(2-chloro-6-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate

ethyl 3-(2-chloro-6-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate (PubChem CID 104818468) has the molecular formula C12H13ClF2O4 and a molecular weight of 294.68 g/mol. Its IUPAC name is ethyl 3-(2-chloro-6-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-6-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
PubChem CID104818468
Molecular FormulaC12H13ClF2O4
Molecular Weight294.68 g/mol
Exact Mass294.05
IUPAC Nameethyl 3-(2-chloro-6-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)c1c(Cl)cccc1OC
InChIInChI=1S/C12H13ClF2O4/c1-3-19-11(17)12(14,15)10(16)9-7(13)5-4-6-8(9)18-2/h4-6,10,16H,3H2,1-2H3
InChIKeyZIGOZBTVLAGNQK-UHFFFAOYSA-N
XLogP2.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.68
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(2-chloro-6-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397211
ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
CID 62397967
diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate
CID 62393511
ethyl 2-(3-chloro-2-methoxyphenyl)-2,2-difluoroacetate
CID 166132530
1-(2-chloro-6-methoxyphenyl)-3-methylbutan-1-ol
CID 104817046
3-(2-chloro-6-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 104819043
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
CID 60723433
ethyl 2-(2-chloro-6-methoxyphenyl)-2-(cyclopropylmethylamino)acetate
CID 104816560
ethyl (3R)-3-amino-3-[2-chloro-6-(trifluoromethoxy)phenyl]propanoate
CID 140815184
ethyl (3R)-3-amino-3-(2,6-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171240018
ethyl 2-fluoro-2-(3-methoxy-2-methylphenyl)propanoate
CID 171559871
ethyl 2-(2-chloro-6-methoxyphenyl)-2-[2-(dimethylamino)ethylamino]acetate
CID 104816553

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-6-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(2-chloro-6-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate (CID 104818468) is ethyl 3-(2-chloro-6-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(2-chloro-6-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(2-chloro-6-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate is CCOC(=O)C(F)(F)C(O)c1c(Cl)cccc1OC.
What is the InChIKey of ethyl 3-(2-chloro-6-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate?
The InChIKey is ZIGOZBTVLAGNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O4/c1-3-19-11(17)12(14,15)10(16)9-7(13)5-4-6-8(9)18-2/h4-6,10,16H,3H2,1-2H3.
What are the key properties of ethyl 3-(2-chloro-6-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate?
ethyl 3-(2-chloro-6-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate has a molecular weight of 294.68 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-6-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate is sourced from PubChem (CID 104818468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).