ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]propanoate

C34H33F3O3S — CID 70298523

IUPACethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(SC(Cc2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1C
InChIInChI=1S/C34H33F3O3S/c1-5-39-32(38)33(3,4)40-30-20-19-29(21-23(30)2)41-31(22-24-9-7-6-8-10-24)27-13-11-25(12-14-27)26-15-17-28(18-16-26)34(35,36)37/h6-21,31H,5,22H2,1-4H3
InChIKeyLJYXZFJZYPAWKL-UHFFFAOYSA-N
MW578.70 g/mol
LogP9.48
Rot. Bonds10

About ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]propanoate

ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]propanoate (PubChem CID 70298523) has the molecular formula C34H33F3O3S and a molecular weight of 578.70 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]propanoate
PubChem CID70298523
Molecular FormulaC34H33F3O3S
Molecular Weight578.70 g/mol
Exact Mass578.21
IUPAC Nameethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(SC(Cc2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1C
InChIInChI=1S/C34H33F3O3S/c1-5-39-32(38)33(3,4)40-30-20-19-29(21-23(30)2)41-31(22-24-9-7-6-8-10-24)27-13-11-25(12-14-27)26-15-17-28(18-16-26)34(35,36)37/h6-21,31H,5,22H2,1-4H3
InChIKeyLJYXZFJZYPAWKL-UHFFFAOYSA-N
XLogP9.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]propanoate (CID 70298523) is ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(SC(Cc2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1C.
What is the InChIKey of ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]propanoate?
The InChIKey is LJYXZFJZYPAWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3O3S/c1-5-39-32(38)33(3,4)40-30-20-19-29(21-23(30)2)41-31(22-24-9-7-6-8-10-24)27-13-11-25(12-14-27)26-15-17-28(18-16-26)34(35,36)37/h6-21,31H,5,22H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]propanoate?
ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]propanoate has a molecular weight of 578.70 g/mol, XLogP of 9.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]propanoate is sourced from PubChem (CID 70298523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).