methyl 2-[4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetate

C24H20BrF3O4 — CID 59007640

IUPACmethyl 2-[4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(OCc2cc(Br)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1C
InChIInChI=1S/C24H20BrF3O4/c1-15-9-21(7-8-22(15)32-14-23(29)30-2)31-13-16-10-18(12-20(25)11-16)17-3-5-19(6-4-17)24(26,27)28/h3-12H,13-14H2,1-2H3
InChIKeyYTIOAOAQAAMKNU-UHFFFAOYSA-N
MW509.32 g/mol
LogP6.57
Rot. Bonds7

About methyl 2-[4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetate

methyl 2-[4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetate (PubChem CID 59007640) has the molecular formula C24H20BrF3O4 and a molecular weight of 509.32 g/mol. Its IUPAC name is methyl 2-[4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetate
PubChem CID59007640
Molecular FormulaC24H20BrF3O4
Molecular Weight509.32 g/mol
Exact Mass508.05
IUPAC Namemethyl 2-[4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(OCc2cc(Br)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1C
InChIInChI=1S/C24H20BrF3O4/c1-15-9-21(7-8-22(15)32-14-23(29)30-2)31-13-16-10-18(12-20(25)11-16)17-3-5-19(6-4-17)24(26,27)28/h3-12H,13-14H2,1-2H3
InChIKeyYTIOAOAQAAMKNU-UHFFFAOYSA-N
XLogP6.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.32
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetate (CID 59007640) is methyl 2-[4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetate is COC(=O)COc1ccc(OCc2cc(Br)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1C.
What is the InChIKey of methyl 2-[4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetate?
The InChIKey is YTIOAOAQAAMKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF3O4/c1-15-9-21(7-8-22(15)32-14-23(29)30-2)31-13-16-10-18(12-20(25)11-16)17-3-5-19(6-4-17)24(26,27)28/h3-12H,13-14H2,1-2H3.
What are the key properties of methyl 2-[4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetate?
methyl 2-[4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetate has a molecular weight of 509.32 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetate is sourced from PubChem (CID 59007640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).