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

C35H35F3O3S — CID 24990050

IUPACethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]butanoate
SMILESCCOC(=O)C(C)(CC)Oc1ccc(SC(Cc2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1C
InChIInChI=1S/C35H35F3O3S/c1-5-34(4,33(39)40-6-2)41-31-21-20-30(22-24(31)3)42-32(23-25-10-8-7-9-11-25)28-14-12-26(13-15-28)27-16-18-29(19-17-27)35(36,37)38/h7-22,32H,5-6,23H2,1-4H3
InChIKeyLTXRAPZQJTZCBO-UHFFFAOYSA-N
MW592.72 g/mol
LogP9.87
Rot. Bonds11

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

ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]butanoate (PubChem CID 24990050) has the molecular formula C35H35F3O3S and a molecular weight of 592.72 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]butanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]butanoate
PubChem CID24990050
Molecular FormulaC35H35F3O3S
Molecular Weight592.72 g/mol
Exact Mass592.23
IUPAC Nameethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]butanoate
SMILESCCOC(=O)C(C)(CC)Oc1ccc(SC(Cc2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1C
InChIInChI=1S/C35H35F3O3S/c1-5-34(4,33(39)40-6-2)41-31-21-20-30(22-24(31)3)42-32(23-25-10-8-7-9-11-25)28-14-12-26(13-15-28)27-16-18-29(19-17-27)35(36,37)38/h7-22,32H,5-6,23H2,1-4H3
InChIKeyLTXRAPZQJTZCBO-UHFFFAOYSA-N
XLogP9.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 59.87
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]butanoate?
The IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]butanoate (CID 24990050) is ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]butanoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]butanoate?
The canonical SMILES for ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]butanoate is CCOC(=O)C(C)(CC)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]butanoate?
The InChIKey is LTXRAPZQJTZCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3O3S/c1-5-34(4,33(39)40-6-2)41-31-21-20-30(22-24(31)3)42-32(23-25-10-8-7-9-11-25)28-14-12-26(13-15-28)27-16-18-29(19-17-27)35(36,37)38/h7-22,32H,5-6,23H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]butanoate?
ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]butanoate has a molecular weight of 592.72 g/mol, XLogP of 9.87, 11 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]butanoate is sourced from PubChem (CID 24990050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).