[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] butanoate

C26H25F3O2S — CID 90747453

IUPAC[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(SC(C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1C
InChIInChI=1S/C26H25F3O2S/c1-4-5-25(30)31-24-15-14-23(16-17(24)2)32-18(3)19-6-8-20(9-7-19)21-10-12-22(13-11-21)26(27,28)29/h6-16,18H,4-5H2,1-3H3
InChIKeyKZQZCVGCMMSTQB-UHFFFAOYSA-N
MW458.55 g/mol
LogP8.24
Rot. Bonds7

About [2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] butanoate

[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] butanoate (PubChem CID 90747453) has the molecular formula C26H25F3O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is [2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] butanoate.

Molecular Properties

Compound Name[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] butanoate
PubChem CID90747453
Molecular FormulaC26H25F3O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Name[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(SC(C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1C
InChIInChI=1S/C26H25F3O2S/c1-4-5-25(30)31-24-15-14-23(16-17(24)2)32-18(3)19-6-8-20(9-7-19)21-10-12-22(13-11-21)26(27,28)29/h6-16,18H,4-5H2,1-3H3
InChIKeyKZQZCVGCMMSTQB-UHFFFAOYSA-N
XLogP8.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid
CID 10480651
prop-2-enyl 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetate
CID 24990051
2-[4-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 10411464
2-[2-methyl-4-[(2R)-1-[propyl-[4-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]sulfanylphenoxy]acetic acid
CID 89104383
2-methyl-2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]ethylsulfanyl]phenoxy]propanoic acid
CID 11477809
ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001940
2-[4-[1-[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid
CID 58765756
[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]propyl] butanoate
CID 145448297
butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid
CID 142844394
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
[4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate
CID 91027654
[2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate
CID 23174129

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] butanoate?
The IUPAC name of [2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] butanoate (CID 90747453) is [2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] butanoate.
What is the SMILES notation for [2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] butanoate?
The canonical SMILES for [2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] butanoate is CCCC(=O)Oc1ccc(SC(C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1C.
What is the InChIKey of [2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] butanoate?
The InChIKey is KZQZCVGCMMSTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O2S/c1-4-5-25(30)31-24-15-14-23(16-17(24)2)32-18(3)19-6-8-20(9-7-19)21-10-12-22(13-11-21)26(27,28)29/h6-16,18H,4-5H2,1-3H3.
What are the key properties of [2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] butanoate?
[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] butanoate has a molecular weight of 458.55 g/mol, XLogP of 8.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] butanoate is sourced from PubChem (CID 90747453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).