methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate

C25H22F2O3S — CID 10343188

IUPACmethyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(SCC=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1C
InChIInChI=1S/C25H22F2O3S/c1-17-15-22(11-12-24(17)30-16-25(28)29-2)31-14-13-23(18-3-7-20(26)8-4-18)19-5-9-21(27)10-6-19/h3-13,15H,14,16H2,1-2H3
InChIKeyMDFGLGSNYPUHFI-UHFFFAOYSA-N
MW440.51 g/mol
LogP6.05
Rot. Bonds8

About methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate

methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate (PubChem CID 10343188) has the molecular formula C25H22F2O3S and a molecular weight of 440.51 g/mol. Its IUPAC name is methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate
PubChem CID10343188
Molecular FormulaC25H22F2O3S
Molecular Weight440.51 g/mol
Exact Mass440.13
IUPAC Namemethyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(SCC=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1C
InChIInChI=1S/C25H22F2O3S/c1-17-15-22(11-12-24(17)30-16-25(28)29-2)31-14-13-23(18-3-7-20(26)8-4-18)19-5-9-21(27)10-6-19/h3-13,15H,14,16H2,1-2H3
InChIKeyMDFGLGSNYPUHFI-UHFFFAOYSA-N
XLogP6.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate with MolForge

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Related Compounds

Seladelpar
CID 11236126
2-(2-Methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 11418941
(R)-2-(2-methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 16726113
2-[2-methyl-4-[(1R)-2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145984841
{4-[3,3-Bis-(4-bromo-phenyl)-allylsulfanyl]-2-methyl-phenoxy}-acetic acid
CID 10370262
2-(4-(2-(Ethoxymethyl)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11155356
2-(2-Methyl-4-(2-(methylthiomethoxy)-4-(4-(trifluoromethyl)phenyl)butylthio)phenoxy)acetic acid
CID 11190685
2-(4-(2-(Benzyloxy)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11225910
2-[2-Methyl-4-({2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl}sulfanyl)phenoxy]acetic acid
CID 11246863
2-[4-[2-[(4-Methoxyphenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11280270
2-[4-({3,3-Difluoro-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl}sulfanyl)-2-methylphenoxy]acetic acid
CID 11282309
2-[2-Methyl-4-({3-methyl-2-[4-(trifluoromethyl)phenoxymethyl]but-2-en-1-yl}sulfanyl)phenoxy]acetic acid
CID 11293589

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate (CID 10343188) is methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate is COC(=O)COc1ccc(SCC=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1C.
What is the InChIKey of methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate?
The InChIKey is MDFGLGSNYPUHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2O3S/c1-17-15-22(11-12-24(17)30-16-25(28)29-2)31-14-13-23(18-3-7-20(26)8-4-18)19-5-9-21(27)10-6-19/h3-13,15H,14,16H2,1-2H3.
What are the key properties of methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate?
methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate has a molecular weight of 440.51 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 10343188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).