[2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentylsulfanyl]phenoxy]acetate

C54H52F6O5S2 — CID 91370152

IUPAC[2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentylsulfanyl]phenoxy]acetate
SMILESCCCCC(Sc1ccc(OCC(=O)OC(=O)COc2ccc(S[C@@H](CCCC)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc2C)c(C)c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C54H52F6O5S2/c1-5-7-9-49(41-15-11-37(12-16-41)39-19-23-43(24-20-39)53(55,56)57)66-45-27-29-47(35(3)31-45)63-33-51(61)65-52(62)34-64-48-30-28-46(32-36(48)4)67-50(10-8-6-2)42-17-13-38(14-18-42)40-21-25-44(26-22-40)54(58,59)60/h11-32,49-50H,5-10,33-34H2,1-4H3/t49-,50?/m0/s1
InChIKeyUHMPDDGIUQRKMF-OKFYPZDCSA-N
MW959.13 g/mol
LogP16.25
Rot. Bonds20

About [2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentylsulfanyl]phenoxy]acetate

[2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentylsulfanyl]phenoxy]acetate (PubChem CID 91370152) has the molecular formula C54H52F6O5S2 and a molecular weight of 959.13 g/mol. Its IUPAC name is [2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Name[2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentylsulfanyl]phenoxy]acetate
PubChem CID91370152
Molecular FormulaC54H52F6O5S2
Molecular Weight959.13 g/mol
Exact Mass958.32
IUPAC Name[2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentylsulfanyl]phenoxy]acetate
SMILESCCCCC(Sc1ccc(OCC(=O)OC(=O)COc2ccc(S[C@@H](CCCC)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc2C)c(C)c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C54H52F6O5S2/c1-5-7-9-49(41-15-11-37(12-16-41)39-19-23-43(24-20-39)53(55,56)57)66-45-27-29-47(35(3)31-45)63-33-51(61)65-52(62)34-64-48-30-28-46(32-36(48)4)67-50(10-8-6-2)42-17-13-38(14-18-42)40-21-25-44(26-22-40)54(58,59)60/h11-32,49-50H,5-10,33-34H2,1-4H3/t49-,50?/m0/s1
InChIKeyUHMPDDGIUQRKMF-OKFYPZDCSA-N
XLogP16.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.13
LogP ≤ 516.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-(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-({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
2-(4-(2-Ethoxy-4-(4-(trifluoromethyl)phenyl)butylthio)-2-methylphenoxy)acetic acid
CID 11351221
2-(2-methyl-4-{[(2E)-3-phenyl-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl]sulfanyl}phenoxy)acetic acid
CID 11352276
2-[4-({2,2-Difluoro-3-[4-(trifluoromethyl)phenoxy]propyl}sulfanyl)-2-methylphenoxy]acetic acid
CID 11373952
2-(2-Methyl-4-{[2-({[4-(trifluoromethyl)phenyl]sulfanyl}methyl)prop-2-en-1-yl]sulfanyl}phenoxy)acetic acid
CID 11441763
2-[2-Methyl-4-({2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl}sulfanyl)phenoxy]acetic acid
CID 11486733
2-(2-Methyl-4-(3-(4-(trifluoromethyl)phenoxy)-2-((4-(trifluoromethyl)phenoxy)methyl)propylthio)phenoxy)acetic acid
CID 11490050

Frequently Asked Questions

What is the IUPAC name of [2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentylsulfanyl]phenoxy]acetate?
The IUPAC name of [2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentylsulfanyl]phenoxy]acetate (CID 91370152) is [2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentylsulfanyl]phenoxy]acetate.
What is the SMILES notation for [2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentylsulfanyl]phenoxy]acetate?
The canonical SMILES for [2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentylsulfanyl]phenoxy]acetate is CCCCC(Sc1ccc(OCC(=O)OC(=O)COc2ccc(S[C@@H](CCCC)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc2C)c(C)c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentylsulfanyl]phenoxy]acetate?
The InChIKey is UHMPDDGIUQRKMF-OKFYPZDCSA-N. The full InChI is InChI=1S/C54H52F6O5S2/c1-5-7-9-49(41-15-11-37(12-16-41)39-19-23-43(24-20-39)53(55,56)57)66-45-27-29-47(35(3)31-45)63-33-51(61)65-52(62)34-64-48-30-28-46(32-36(48)4)67-50(10-8-6-2)42-17-13-38(14-18-42)40-21-25-44(26-22-40)54(58,59)60/h11-32,49-50H,5-10,33-34H2,1-4H3/t49-,50?/m0/s1.
What are the key properties of [2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentylsulfanyl]phenoxy]acetate?
[2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentylsulfanyl]phenoxy]acetate has a molecular weight of 959.13 g/mol, XLogP of 16.25, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 91370152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).