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

C23H20F3NO3S — CID 20827011

IUPACmethyl 2-[2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(SCc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)cc1C
InChIInChI=1S/C23H20F3NO3S/c1-15-11-19(8-10-21(15)30-13-22(28)29-2)31-14-16-3-5-17(6-4-16)20-9-7-18(12-27-20)23(24,25)26/h3-12H,13-14H2,1-2H3
InChIKeyVJYCCLULANANMA-UHFFFAOYSA-N
MW447.48 g/mol
LogP5.92
Rot. Bonds7

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

methyl 2-[2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenoxy]acetate (PubChem CID 20827011) has the molecular formula C23H20F3NO3S and a molecular weight of 447.48 g/mol. Its IUPAC name is methyl 2-[2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenoxy]acetate
PubChem CID20827011
Molecular FormulaC23H20F3NO3S
Molecular Weight447.48 g/mol
Exact Mass447.11
IUPAC Namemethyl 2-[2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(SCc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)cc1C
InChIInChI=1S/C23H20F3NO3S/c1-15-11-19(8-10-21(15)30-13-22(28)29-2)31-14-16-3-5-17(6-4-16)20-9-7-18(12-27-20)23(24,25)26/h3-12H,13-14H2,1-2H3
InChIKeyVJYCCLULANANMA-UHFFFAOYSA-N
XLogP5.92
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenoxy]acetate (CID 20827011) is methyl 2-[2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenoxy]acetate is COC(=O)COc1ccc(SCc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)cc1C.
What is the InChIKey of methyl 2-[2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenoxy]acetate?
The InChIKey is VJYCCLULANANMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO3S/c1-15-11-19(8-10-21(15)30-13-22(28)29-2)31-14-16-3-5-17(6-4-16)20-9-7-18(12-27-20)23(24,25)26/h3-12H,13-14H2,1-2H3.
What are the key properties of methyl 2-[2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenoxy]acetate?
methyl 2-[2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenoxy]acetate has a molecular weight of 447.48 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 20827011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).