methyl 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate

C25H23F3O4S — CID 20827049

IUPACmethyl 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(OC)c(SCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1C
InChIInChI=1S/C25H23F3O4S/c1-16-11-23(22(30-2)13-21(16)32-14-24(29)31-3)33-15-17-5-4-6-19(12-17)18-7-9-20(10-8-18)25(26,27)28/h4-13H,14-15H2,1-3H3
InChIKeyKQTNQUKAFBDSPF-UHFFFAOYSA-N
MW476.52 g/mol
LogP6.53
Rot. Bonds8

About methyl 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate

methyl 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate (PubChem CID 20827049) has the molecular formula C25H23F3O4S and a molecular weight of 476.52 g/mol. Its IUPAC name is methyl 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate
PubChem CID20827049
Molecular FormulaC25H23F3O4S
Molecular Weight476.52 g/mol
Exact Mass476.13
IUPAC Namemethyl 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(OC)c(SCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1C
InChIInChI=1S/C25H23F3O4S/c1-16-11-23(22(30-2)13-21(16)32-14-24(29)31-3)33-15-17-5-4-6-19(12-17)18-7-9-20(10-8-18)25(26,27)28/h4-13H,14-15H2,1-3H3
InChIKeyKQTNQUKAFBDSPF-UHFFFAOYSA-N
XLogP6.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate?
The IUPAC name of methyl 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate (CID 20827049) is methyl 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate is COC(=O)COc1cc(OC)c(SCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1C.
What is the InChIKey of methyl 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate?
The InChIKey is KQTNQUKAFBDSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O4S/c1-16-11-23(22(30-2)13-21(16)32-14-24(29)31-3)33-15-17-5-4-6-19(12-17)18-7-9-20(10-8-18)25(26,27)28/h4-13H,14-15H2,1-3H3.
What are the key properties of methyl 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate?
methyl 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate has a molecular weight of 476.52 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methoxy-2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 20827049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).