methyl 3-(4-cyano-3-fluorophenoxy)-5-(2-methylbutan-2-yloxy)benzoate

C20H20FNO4 — CID 143566165

IUPACmethyl 3-(4-cyano-3-fluorophenoxy)-5-(2-methylbutan-2-yloxy)benzoate
SMILESCCC(C)(C)Oc1cc(Oc2ccc(C#N)c(F)c2)cc(C(=O)OC)c1
InChIInChI=1S/C20H20FNO4/c1-5-20(2,3)26-17-9-14(19(23)24-4)8-16(10-17)25-15-7-6-13(12-22)18(21)11-15/h6-11H,5H2,1-4H3
InChIKeyPZHZIPKSJFPYOI-UHFFFAOYSA-N
MW357.38 g/mol
LogP4.84
Rot. Bonds6

About methyl 3-(4-cyano-3-fluorophenoxy)-5-(2-methylbutan-2-yloxy)benzoate

methyl 3-(4-cyano-3-fluorophenoxy)-5-(2-methylbutan-2-yloxy)benzoate (PubChem CID 143566165) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is methyl 3-(4-cyano-3-fluorophenoxy)-5-(2-methylbutan-2-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-cyano-3-fluorophenoxy)-5-(2-methylbutan-2-yloxy)benzoate
PubChem CID143566165
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Namemethyl 3-(4-cyano-3-fluorophenoxy)-5-(2-methylbutan-2-yloxy)benzoate
SMILESCCC(C)(C)Oc1cc(Oc2ccc(C#N)c(F)c2)cc(C(=O)OC)c1
InChIInChI=1S/C20H20FNO4/c1-5-20(2,3)26-17-9-14(19(23)24-4)8-16(10-17)25-15-7-6-13(12-22)18(21)11-15/h6-11H,5H2,1-4H3
InChIKeyPZHZIPKSJFPYOI-UHFFFAOYSA-N
XLogP4.84
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-methylbutan-2-yloxy)benzoate
CID 71046237
methyl 2-amino-3-(4-cyano-3-fluorophenoxy)benzoate
CID 115547363
2-fluoro-4-(trifluoromethoxy)benzonitrile
CID 66523443
2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile
CID 62948673
methyl 4-(4-cyano-3,3-dimethylbut-1-ynyl)-3-fluorobenzoate
CID 166559010
2-fluoro-4-(trichloromethoxy)benzonitrile
CID 71669287
methyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate
CID 91878480
2-fluoro-4-(2-methylbut-3-yn-2-yloxy)benzonitrile
CID 18783109
[4-(4-cyano-3-fluorophenoxy)phenyl]methyl-(3-methylbutyl)carbamic acid
CID 143075888
2-fluoro-4-[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile
CID 103939277
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate
CID 20683350
2-(4-cyano-3-fluorophenoxy)propanoic acid
CID 22610140

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyano-3-fluorophenoxy)-5-(2-methylbutan-2-yloxy)benzoate?
The IUPAC name of methyl 3-(4-cyano-3-fluorophenoxy)-5-(2-methylbutan-2-yloxy)benzoate (CID 143566165) is methyl 3-(4-cyano-3-fluorophenoxy)-5-(2-methylbutan-2-yloxy)benzoate.
What is the SMILES notation for methyl 3-(4-cyano-3-fluorophenoxy)-5-(2-methylbutan-2-yloxy)benzoate?
The canonical SMILES for methyl 3-(4-cyano-3-fluorophenoxy)-5-(2-methylbutan-2-yloxy)benzoate is CCC(C)(C)Oc1cc(Oc2ccc(C#N)c(F)c2)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(4-cyano-3-fluorophenoxy)-5-(2-methylbutan-2-yloxy)benzoate?
The InChIKey is PZHZIPKSJFPYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-5-20(2,3)26-17-9-14(19(23)24-4)8-16(10-17)25-15-7-6-13(12-22)18(21)11-15/h6-11H,5H2,1-4H3.
What are the key properties of methyl 3-(4-cyano-3-fluorophenoxy)-5-(2-methylbutan-2-yloxy)benzoate?
methyl 3-(4-cyano-3-fluorophenoxy)-5-(2-methylbutan-2-yloxy)benzoate has a molecular weight of 357.38 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyano-3-fluorophenoxy)-5-(2-methylbutan-2-yloxy)benzoate is sourced from PubChem (CID 143566165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).