ethyl 2-[2-methyl-4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate;ethyl 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate

C58H62F6O6S2 — CID 157317896

IUPACethyl 2-[2-methyl-4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate;ethyl 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate
SMILESCCCC[C@@H](Sc1ccc(OCC(=O)OCC)c(C)c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.CCCC[C@H](Sc1ccc(OCC(=O)OCC)c(C)c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/2C29H31F3O3S/c2*1-4-6-7-27(36-25-16-17-26(20(3)18-25)35-19-28(33)34-5-2)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(30,31)32/h2*8-18,27H,4-7,19H2,1-3H3/t2*27-/m10/s1
InChIKeyBDVAJXGJEUCNTP-KXHLAXDASA-N
MW1033.25 g/mol
LogP17.29
Rot. Bonds22

About ethyl 2-[2-methyl-4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate;ethyl 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate

ethyl 2-[2-methyl-4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate;ethyl 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate (PubChem CID 157317896) has the molecular formula C58H62F6O6S2 and a molecular weight of 1033.25 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate;ethyl 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate;ethyl 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate
PubChem CID157317896
Molecular FormulaC58H62F6O6S2
Molecular Weight1033.25 g/mol
Exact Mass1032.39
IUPAC Nameethyl 2-[2-methyl-4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate;ethyl 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate
SMILESCCCC[C@@H](Sc1ccc(OCC(=O)OCC)c(C)c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.CCCC[C@H](Sc1ccc(OCC(=O)OCC)c(C)c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/2C29H31F3O3S/c2*1-4-6-7-27(36-25-16-17-26(20(3)18-25)35-19-28(33)34-5-2)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(30,31)32/h2*8-18,27H,4-7,19H2,1-3H3/t2*27-/m10/s1
InChIKeyBDVAJXGJEUCNTP-KXHLAXDASA-N
XLogP17.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.25
LogP ≤ 517.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-methyl-4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate;ethyl 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate with MolForge

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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 ethyl 2-[2-methyl-4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate;ethyl 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate;ethyl 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate (CID 157317896) is ethyl 2-[2-methyl-4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate;ethyl 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate;ethyl 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate;ethyl 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate is CCCC[C@@H](Sc1ccc(OCC(=O)OCC)c(C)c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.CCCC[C@H](Sc1ccc(OCC(=O)OCC)c(C)c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 2-[2-methyl-4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate;ethyl 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate?
The InChIKey is BDVAJXGJEUCNTP-KXHLAXDASA-N. The full InChI is InChI=1S/2C29H31F3O3S/c2*1-4-6-7-27(36-25-16-17-26(20(3)18-25)35-19-28(33)34-5-2)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(30,31)32/h2*8-18,27H,4-7,19H2,1-3H3/t2*27-/m10/s1.
What are the key properties of ethyl 2-[2-methyl-4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate;ethyl 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate?
ethyl 2-[2-methyl-4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate;ethyl 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate has a molecular weight of 1033.25 g/mol, XLogP of 17.29, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate;ethyl 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate is sourced from PubChem (CID 157317896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).