[2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]-2-oxoethyl] 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate

C47H38F6O5S2 — CID 91509654

IUPAC[2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]-2-oxoethyl] 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate
SMILESCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CSc1ccc(OCC(=O)OCC(=O)Oc2ccc(SCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2C)c(C)c1
InChIInChI=1S/C47H38F6O5S2/c1-29-7-8-36(34-11-15-39(16-12-34)47(51,52)53)24-37(29)28-60-41-17-19-42(30(2)21-41)56-25-44(54)57-26-45(55)58-43-20-18-40(22-31(43)3)59-27-32-5-4-6-35(23-32)33-9-13-38(14-10-33)46(48,49)50/h4-24H,25-28H2,1-3H3
InChIKeyZRPCMSCAOSDHNX-UHFFFAOYSA-N
MW860.94 g/mol
LogP13.10
Rot. Bonds14

About [2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]-2-oxoethyl] 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate

[2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]-2-oxoethyl] 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate (PubChem CID 91509654) has the molecular formula C47H38F6O5S2 and a molecular weight of 860.94 g/mol. Its IUPAC name is [2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]-2-oxoethyl] 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Name[2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]-2-oxoethyl] 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate
PubChem CID91509654
Molecular FormulaC47H38F6O5S2
Molecular Weight860.94 g/mol
Exact Mass860.21
IUPAC Name[2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]-2-oxoethyl] 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate
SMILESCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CSc1ccc(OCC(=O)OCC(=O)Oc2ccc(SCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2C)c(C)c1
InChIInChI=1S/C47H38F6O5S2/c1-29-7-8-36(34-11-15-39(16-12-34)47(51,52)53)24-37(29)28-60-41-17-19-42(30(2)21-41)56-25-44(54)57-26-45(55)58-43-20-18-40(22-31(43)3)59-27-32-5-4-6-35(23-32)33-9-13-38(14-10-33)46(48,49)50/h4-24H,25-28H2,1-3H3
InChIKeyZRPCMSCAOSDHNX-UHFFFAOYSA-N
XLogP13.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.94
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methyl-4-[(1R)-2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145984841
2-(2-Methyl-4-(2-(methylthiomethoxy)-4-(4-(trifluoromethyl)phenyl)butylthio)phenoxy)acetic acid
CID 11190685
2-[2-Methyl-4-({2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl}sulfanyl)phenoxy]acetic acid
CID 11246863
2-(4-(2-Ethoxy-4-(4-(trifluoromethyl)phenyl)butylthio)-2-methylphenoxy)acetic acid
CID 11351221
2-(4-(4-(4-(Trifluoromethyl)benzyloxy)benzylthio)-2-methylphenoxy)acetic acid
CID 22280155
2-[2-Methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 24808475
2-[4-[[3,5-Bis[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 44411767
2-[2-Methyl-4-[2-phenyl-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145982651
{4-[(Z)-4-biphenyl-4-yl-6-(4-methoxy-phenyl)-hex-2-en-5-ynylsulfanyl]-2-methyl-phenoxy}-acetic acid
CID 44432835
2-[4-[1-[4-(4-Fluorophenyl)phenyl]-2-phenylethyl]sulfanyl-2-methylphenoxy]acetic acid
CID 145982771
2-[2-Methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]-2-(3,4,5-trifluorophenyl)ethyl]sulfanylphenoxy]acetic acid
CID 145982798
2-[4-[1-[4-(4-Fluorophenyl)phenyl]-2-(3,4,5-trifluorophenyl)ethyl]sulfanyl-2-methylphenoxy]acetic acid
CID 145983252

Frequently Asked Questions

What is the IUPAC name of [2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]-2-oxoethyl] 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate?
The IUPAC name of [2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]-2-oxoethyl] 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate (CID 91509654) is [2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]-2-oxoethyl] 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate.
What is the SMILES notation for [2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]-2-oxoethyl] 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate?
The canonical SMILES for [2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]-2-oxoethyl] 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate is Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CSc1ccc(OCC(=O)OCC(=O)Oc2ccc(SCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2C)c(C)c1.
What is the InChIKey of [2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]-2-oxoethyl] 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate?
The InChIKey is ZRPCMSCAOSDHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38F6O5S2/c1-29-7-8-36(34-11-15-39(16-12-34)47(51,52)53)24-37(29)28-60-41-17-19-42(30(2)21-41)56-25-44(54)57-26-45(55)58-43-20-18-40(22-31(43)3)59-27-32-5-4-6-35(23-32)33-9-13-38(14-10-33)46(48,49)50/h4-24H,25-28H2,1-3H3.
What are the key properties of [2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]-2-oxoethyl] 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate?
[2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]-2-oxoethyl] 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate has a molecular weight of 860.94 g/mol, XLogP of 13.10, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]-2-oxoethyl] 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 91509654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).