ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate

C12H11F2NO4 — CID 134654612

IUPACethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(O)cc(OC(F)F)c1C#N
InChIInChI=1S/C12H11F2NO4/c1-2-18-11(17)4-7-3-8(16)5-10(9(7)6-15)19-12(13)14/h3,5,12,16H,2,4H2,1H3
InChIKeyKRGYGCYOLLGZLA-UHFFFAOYSA-N
MW271.22 g/mol
LogP1.97
Rot. Bonds5

About ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate

ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate (PubChem CID 134654612) has the molecular formula C12H11F2NO4 and a molecular weight of 271.22 g/mol. Its IUPAC name is ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate
PubChem CID134654612
Molecular FormulaC12H11F2NO4
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Nameethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(O)cc(OC(F)F)c1C#N
InChIInChI=1S/C12H11F2NO4/c1-2-18-11(17)4-7-3-8(16)5-10(9(7)6-15)19-12(13)14/h3,5,12,16H,2,4H2,1H3
InChIKeyKRGYGCYOLLGZLA-UHFFFAOYSA-N
XLogP1.97
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate
CID 134653770
ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134653100
ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate
CID 134654550
ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate
CID 134640236
ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate
CID 134640416
ethyl 2-[2-cyano-5-(difluoromethoxy)-4-ethylphenyl]acetate
CID 134614974
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate
CID 134653797
ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate
CID 134653787
ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653764
ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652186
ethyl 2-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate
CID 134614971
ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate
CID 134651155

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate (CID 134654612) is ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate is CCOC(=O)Cc1cc(O)cc(OC(F)F)c1C#N.
What is the InChIKey of ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate?
The InChIKey is KRGYGCYOLLGZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO4/c1-2-18-11(17)4-7-3-8(16)5-10(9(7)6-15)19-12(13)14/h3,5,12,16H,2,4H2,1H3.
What are the key properties of ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate?
ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate has a molecular weight of 271.22 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate is sourced from PubChem (CID 134654612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).