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

C27H22F6O3S — CID 10437294

IUPACmethyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(SCC=C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C27H22F6O3S/c1-17-13-22(9-10-24(17)36-16-25(34)35-2)37-12-11-23(18-5-3-7-20(14-18)26(28,29)30)19-6-4-8-21(15-19)27(31,32)33/h3-11,13-15H,12,16H2,1-2H3
InChIKeyCCKUYQSSUJOAHQ-UHFFFAOYSA-N
MW540.53 g/mol
LogP7.81
Rot. Bonds8

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

methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate (PubChem CID 10437294) has the molecular formula C27H22F6O3S and a molecular weight of 540.53 g/mol. Its IUPAC name is methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate
PubChem CID10437294
Molecular FormulaC27H22F6O3S
Molecular Weight540.53 g/mol
Exact Mass540.12
IUPAC Namemethyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(SCC=C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C27H22F6O3S/c1-17-13-22(9-10-24(17)36-16-25(34)35-2)37-12-11-23(18-5-3-7-20(14-18)26(28,29)30)19-6-4-8-21(15-19)27(31,32)33/h3-11,13-15H,12,16H2,1-2H3
InChIKeyCCKUYQSSUJOAHQ-UHFFFAOYSA-N
XLogP7.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.53
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]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-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 53359023
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate (CID 10437294) is methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate is COC(=O)COc1ccc(SCC=C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc1C.
What is the InChIKey of methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate?
The InChIKey is CCKUYQSSUJOAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6O3S/c1-17-13-22(9-10-24(17)36-16-25(34)35-2)37-12-11-23(18-5-3-7-20(14-18)26(28,29)30)19-6-4-8-21(15-19)27(31,32)33/h3-11,13-15H,12,16H2,1-2H3.
What are the key properties of methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate?
methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate has a molecular weight of 540.53 g/mol, XLogP of 7.81, 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[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 10437294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).