methyl 4-bromo-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoate

C16H11BrF4O5 — CID 137406696

IUPACmethyl 4-bromo-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoate
SMILESCOC(=O)c1cc(F)c(Br)cc1Oc1ccc(OC(F)(F)F)cc1OC
InChIInChI=1S/C16H11BrF4O5/c1-23-14-5-8(26-16(19,20)21)3-4-12(14)25-13-7-10(17)11(18)6-9(13)15(22)24-2/h3-7H,1-2H3
InChIKeyDHHPEMCALUXYOZ-UHFFFAOYSA-N
MW439.16 g/mol
LogP5.07
Rot. Bonds5

About methyl 4-bromo-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoate

methyl 4-bromo-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoate (PubChem CID 137406696) has the molecular formula C16H11BrF4O5 and a molecular weight of 439.16 g/mol. Its IUPAC name is methyl 4-bromo-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoate
PubChem CID137406696
Molecular FormulaC16H11BrF4O5
Molecular Weight439.16 g/mol
Exact Mass437.97
IUPAC Namemethyl 4-bromo-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoate
SMILESCOC(=O)c1cc(F)c(Br)cc1Oc1ccc(OC(F)(F)F)cc1OC
InChIInChI=1S/C16H11BrF4O5/c1-23-14-5-8(26-16(19,20)21)3-4-12(14)25-13-7-10(17)11(18)6-9(13)15(22)24-2/h3-7H,1-2H3
InChIKeyDHHPEMCALUXYOZ-UHFFFAOYSA-N
XLogP5.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.16
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoate?
The IUPAC name of methyl 4-bromo-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoate (CID 137406696) is methyl 4-bromo-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoate.
What is the SMILES notation for methyl 4-bromo-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoate?
The canonical SMILES for methyl 4-bromo-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoate is COC(=O)c1cc(F)c(Br)cc1Oc1ccc(OC(F)(F)F)cc1OC.
What is the InChIKey of methyl 4-bromo-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoate?
The InChIKey is DHHPEMCALUXYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF4O5/c1-23-14-5-8(26-16(19,20)21)3-4-12(14)25-13-7-10(17)11(18)6-9(13)15(22)24-2/h3-7H,1-2H3.
What are the key properties of methyl 4-bromo-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoate?
methyl 4-bromo-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoate has a molecular weight of 439.16 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoate is sourced from PubChem (CID 137406696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).