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

C26H22F3IO4S — CID 86629321

IUPACmethyl 2-[4-[(Z)-3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(OC/C=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/b23-13+
InChIKeyAIFYVQHBGIVQAS-YDZHTSKRSA-N
MW614.42 g/mol
LogP7.27
Rot. Bonds9

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

methyl 2-[4-[(Z)-3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate (PubChem CID 86629321) has the molecular formula C26H22F3IO4S and a molecular weight of 614.42 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
PubChem CID86629321
Molecular FormulaC26H22F3IO4S
Molecular Weight614.42 g/mol
Exact Mass614.02
IUPAC Namemethyl 2-[4-[(Z)-3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(OC/C=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/b23-13+
InChIKeyAIFYVQHBGIVQAS-YDZHTSKRSA-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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Related Compounds

methyl 2-[4-[3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
CID 91451184
2-[4-[(Z)-3-(4-iodophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid
CID 67146531
methyl 2-[2-methyl-4-[(E)-3-[4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate
CID 86629299
methyl 2-[4-(trifluoromethylsulfanyl)phenoxy]acetate
CID 2800845
methyl 2-[4-[3-(4-cyclopropylsulfanylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
CID 91530092
2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate
CID 158737907
ethyl 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetate
CID 163382581
2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 69004195
methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
CID 86629305
methyl 2-[4-[(E)-3-(4-cyclopropylsulfanylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
CID 131728888
2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid
CID 67145741
2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 69006421

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(Z)-3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate (CID 86629321) is methyl 2-[4-[(Z)-3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate is COC(=O)COc1ccc(OC/C=C(\c2ccc(I)cc2)c2ccc(SC(F)(F)F)cc2)cc1C.
What is the InChIKey of methyl 2-[4-[(Z)-3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?
The InChIKey is AIFYVQHBGIVQAS-YDZHTSKRSA-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/b23-13+.
What are the key properties of methyl 2-[4-[(Z)-3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?
methyl 2-[4-[(Z)-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-[(Z)-3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate is sourced from PubChem (CID 86629321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).