tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate

C21H24O5 — CID 68667374

IUPACtert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate
SMILESCOC(=O)Cc1ccccc1OCc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H24O5/c1-21(2,3)26-20(23)17-10-7-8-15(12-17)14-25-18-11-6-5-9-16(18)13-19(22)24-4/h5-12H,13-14H2,1-4H3
InChIKeyOMPBNPNTJIXHMP-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.94
Rot. Bonds6

About tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate

tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate (PubChem CID 68667374) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate
PubChem CID68667374
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Nametert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate
SMILESCOC(=O)Cc1ccccc1OCc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H24O5/c1-21(2,3)26-20(23)17-10-7-8-15(12-17)14-25-18-11-6-5-9-16(18)13-19(22)24-4/h5-12H,13-14H2,1-4H3
InChIKeyOMPBNPNTJIXHMP-UHFFFAOYSA-N
XLogP3.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate?
The IUPAC name of tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate (CID 68667374) is tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate.
What is the SMILES notation for tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate?
The canonical SMILES for tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate is COC(=O)Cc1ccccc1OCc1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate?
The InChIKey is OMPBNPNTJIXHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-21(2,3)26-20(23)17-10-7-8-15(12-17)14-25-18-11-6-5-9-16(18)13-19(22)24-4/h5-12H,13-14H2,1-4H3.
What are the key properties of tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate?
tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate has a molecular weight of 356.42 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate is sourced from PubChem (CID 68667374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).