tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate

C22H20FNO5S — CID 58521827

IUPACtert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C#N)cc1C#Cc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C22H20FNO5S/c1-22(2,3)29-21(25)14-28-20-10-5-15(13-24)11-17(20)7-6-16-12-18(30(4,26)27)8-9-19(16)23/h5,8-12H,14H2,1-4H3
InChIKeyGWAGINIEWBBQEV-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate

tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate (PubChem CID 58521827) has the molecular formula C22H20FNO5S and a molecular weight of 429.47 g/mol. Its IUPAC name is tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate
PubChem CID58521827
Molecular FormulaC22H20FNO5S
Molecular Weight429.47 g/mol
Exact Mass429.10
IUPAC Nametert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C#N)cc1C#Cc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C22H20FNO5S/c1-22(2,3)29-21(25)14-28-20-10-5-15(13-24)11-17(20)7-6-16-12-18(30(4,26)27)8-9-19(16)23/h5,8-12H,14H2,1-4H3
InChIKeyGWAGINIEWBBQEV-UHFFFAOYSA-N
XLogP3.22
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(2-bromo-4-cyanophenoxy)acetate
CID 58521856
2-[4-cyano-2-[2-(5-ethylsulfonyl-2-methylphenyl)ethynyl]phenoxy]acetic acid
CID 46866075
tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate
CID 70673466
tert-butyl 2-[4-chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate
CID 58521928
tert-butyl 2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetate;2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetic acid
CID 159108796
2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid
CID 56594650
2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 46865974
[4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169051204
tert-butyl 2-[4-bromo-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetate
CID 56593972
tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate
CID 58521976
tert-butyl 2-(2,4,5-trifluorophenoxy)acetate
CID 91623166
tert-butyl 2-[4-chloro-2-[2-(3-methoxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-6-yl)ethynyl]phenoxy]acetate
CID 58522046

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate (CID 58521827) is tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(C#N)cc1C#Cc1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate?
The InChIKey is GWAGINIEWBBQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO5S/c1-22(2,3)29-21(25)14-28-20-10-5-15(13-24)11-17(20)7-6-16-12-18(30(4,26)27)8-9-19(16)23/h5,8-12H,14H2,1-4H3.
What are the key properties of tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate?
tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate has a molecular weight of 429.47 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate is sourced from PubChem (CID 58521827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).