methyl 2-[4-[3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate

C26H22F3IO4S — CID 91451184

IUPACmethyl 2-[4-[3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(OCC=C(c2ccc(I)cc2)c2ccc(SC(F)(F)F)cc2)cc1C
InChIInChI=1S/C26H22F3IO4S/c1-17-15-21(9-12-24(17)34-16-25(31)32-2)33-14-13-23(18-3-7-20(30)8-4-18)19-5-10-22(11-6-19)35-26(27,28)29/h3-13,15H,14,16H2,1-2H3
InChIKeyAIFYVQHBGIVQAS-UHFFFAOYSA-N
MW614.42 g/mol
LogP7.27
Rot. Bonds9

About methyl 2-[4-[3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate

methyl 2-[4-[3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate (PubChem CID 91451184) has the molecular formula C26H22F3IO4S and a molecular weight of 614.42 g/mol. Its IUPAC name is methyl 2-[4-[3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
PubChem CID91451184
Molecular FormulaC26H22F3IO4S
Molecular Weight614.42 g/mol
Exact Mass614.02
IUPAC Namemethyl 2-[4-[3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(OCC=C(c2ccc(I)cc2)c2ccc(SC(F)(F)F)cc2)cc1C
InChIInChI=1S/C26H22F3IO4S/c1-17-15-21(9-12-24(17)34-16-25(31)32-2)33-14-13-23(18-3-7-20(30)8-4-18)19-5-10-22(11-6-19)35-26(27,28)29/h3-13,15H,14,16H2,1-2H3
InChIKeyAIFYVQHBGIVQAS-UHFFFAOYSA-N
XLogP7.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.42
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate (CID 91451184) is methyl 2-[4-[3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate is COC(=O)COc1ccc(OCC=C(c2ccc(I)cc2)c2ccc(SC(F)(F)F)cc2)cc1C.
What is the InChIKey of methyl 2-[4-[3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?
The InChIKey is AIFYVQHBGIVQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3IO4S/c1-17-15-21(9-12-24(17)34-16-25(31)32-2)33-14-13-23(18-3-7-20(30)8-4-18)19-5-10-22(11-6-19)35-26(27,28)29/h3-13,15H,14,16H2,1-2H3.
What are the key properties of methyl 2-[4-[3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?
methyl 2-[4-[3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate has a molecular weight of 614.42 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate is sourced from PubChem (CID 91451184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).