[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,4,5-trimethoxybenzoate

C21H24O6 — CID 2699804

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)c2cc(C)c(C)cc2C)cc1OC
InChIInChI=1S/C21H24O6/c1-12-7-14(3)15(8-13(12)2)17(22)11-27-21(23)16-9-19(25-5)20(26-6)10-18(16)24-4/h7-10H,11H2,1-6H3
InChIKeyZXSLKYLXQOIYLP-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.68
Rot. Bonds7

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,4,5-trimethoxybenzoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,4,5-trimethoxybenzoate (PubChem CID 2699804) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,4,5-trimethoxybenzoate
PubChem CID2699804
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)c2cc(C)c(C)cc2C)cc1OC
InChIInChI=1S/C21H24O6/c1-12-7-14(3)15(8-13(12)2)17(22)11-27-21(23)16-9-19(25-5)20(26-6)10-18(16)24-4/h7-10H,11H2,1-6H3
InChIKeyZXSLKYLXQOIYLP-UHFFFAOYSA-N
XLogP3.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,4,5-trimethoxybenzoate (CID 2699804) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)OCC(=O)c2cc(C)c(C)cc2C)cc1OC.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,4,5-trimethoxybenzoate?
The InChIKey is ZXSLKYLXQOIYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-12-7-14(3)15(8-13(12)2)17(22)11-27-21(23)16-9-19(25-5)20(26-6)10-18(16)24-4/h7-10H,11H2,1-6H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,4,5-trimethoxybenzoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,4,5-trimethoxybenzoate has a molecular weight of 372.42 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 2699804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).