methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate

C20H21BrO5S — CID 67347603

IUPACmethyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate
SMILESCCOC(=O)Cc1cccc(Oc2ccc(Br)cc2C(SC)C(=O)OC)c1
InChIInChI=1S/C20H21BrO5S/c1-4-25-18(22)11-13-6-5-7-15(10-13)26-17-9-8-14(21)12-16(17)19(27-3)20(23)24-2/h5-10,12,19H,4,11H2,1-3H3
InChIKeyJGYSIABSKLWKGF-UHFFFAOYSA-N
MW453.35 g/mol
LogP4.92
Rot. Bonds8

About methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate

methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate (PubChem CID 67347603) has the molecular formula C20H21BrO5S and a molecular weight of 453.35 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate
PubChem CID67347603
Molecular FormulaC20H21BrO5S
Molecular Weight453.35 g/mol
Exact Mass452.03
IUPAC Namemethyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate
SMILESCCOC(=O)Cc1cccc(Oc2ccc(Br)cc2C(SC)C(=O)OC)c1
InChIInChI=1S/C20H21BrO5S/c1-4-25-18(22)11-13-6-5-7-15(10-13)26-17-9-8-14(21)12-16(17)19(27-3)20(23)24-2/h5-10,12,19H,4,11H2,1-3H3
InChIKeyJGYSIABSKLWKGF-UHFFFAOYSA-N
XLogP4.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate?
The IUPAC name of methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate (CID 67347603) is methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate.
What is the SMILES notation for methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate?
The canonical SMILES for methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate is CCOC(=O)Cc1cccc(Oc2ccc(Br)cc2C(SC)C(=O)OC)c1.
What is the InChIKey of methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate?
The InChIKey is JGYSIABSKLWKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO5S/c1-4-25-18(22)11-13-6-5-7-15(10-13)26-17-9-8-14(21)12-16(17)19(27-3)20(23)24-2/h5-10,12,19H,4,11H2,1-3H3.
What are the key properties of methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate?
methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate has a molecular weight of 453.35 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate is sourced from PubChem (CID 67347603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).