methyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate

C12H11F2NO4 — CID 134635055

IUPACmethyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(OC)c(C#N)c1OC(F)F
InChIInChI=1S/C12H11F2NO4/c1-17-9-4-3-7(5-10(16)18-2)11(8(9)6-15)19-12(13)14/h3-4,12H,5H2,1-2H3
InChIKeyKXDIFFMLKINEOK-UHFFFAOYSA-N
MW271.22 g/mol
LogP1.88
Rot. Bonds5

About methyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate

methyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate (PubChem CID 134635055) has the molecular formula C12H11F2NO4 and a molecular weight of 271.22 g/mol. Its IUPAC name is methyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate
PubChem CID134635055
Molecular FormulaC12H11F2NO4
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Namemethyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(OC)c(C#N)c1OC(F)F
InChIInChI=1S/C12H11F2NO4/c1-17-9-4-3-7(5-10(16)18-2)11(8(9)6-15)19-12(13)14/h3-4,12H,5H2,1-2H3
InChIKeyKXDIFFMLKINEOK-UHFFFAOYSA-N
XLogP1.88
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134634307
methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate
CID 134646239
methyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate
CID 134614048
methyl 2-[4-(aminomethyl)-3-cyano-2-methoxyphenyl]acetate
CID 134640541
methyl 2-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134613957
ethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate
CID 134654817
methyl 2-[4-cyano-3-(difluoromethoxy)-5-ethylphenyl]acetate
CID 134613527
methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate
CID 134658093
ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate
CID 134640236
ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134653100
methyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate
CID 134645625
methyl 2-[3-[2-cyano-3-(difluoromethoxy)phenoxy]-2-pyridinyl]acetate
CID 178170316

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate?
The IUPAC name of methyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate (CID 134635055) is methyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate?
The canonical SMILES for methyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate is COC(=O)Cc1ccc(OC)c(C#N)c1OC(F)F.
What is the InChIKey of methyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate?
The InChIKey is KXDIFFMLKINEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO4/c1-17-9-4-3-7(5-10(16)18-2)11(8(9)6-15)19-12(13)14/h3-4,12H,5H2,1-2H3.
What are the key properties of methyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate?
methyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate has a molecular weight of 271.22 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate is sourced from PubChem (CID 134635055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).