[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate

C20H22O6 — CID 23732985

IUPAC[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate
SMILESCOc1cc(C(=O)COC(=O)c2cc(C)ccc2C)cc(OC)c1OC
InChIInChI=1S/C20H22O6/c1-12-6-7-13(2)15(8-12)20(22)26-11-16(21)14-9-17(23-3)19(25-5)18(10-14)24-4/h6-10H,11H2,1-5H3
InChIKeyOHIQSTXCOYYCOY-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.37
Rot. Bonds7

About [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate (PubChem CID 23732985) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate
PubChem CID23732985
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate
SMILESCOc1cc(C(=O)COC(=O)c2cc(C)ccc2C)cc(OC)c1OC
InChIInChI=1S/C20H22O6/c1-12-6-7-13(2)15(8-12)20(22)26-11-16(21)14-9-17(23-3)19(25-5)18(10-14)24-4/h6-10H,11H2,1-5H3
InChIKeyOHIQSTXCOYYCOY-UHFFFAOYSA-N
XLogP3.37
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2572005
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681082
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate
CID 2358791
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
CID 2519588
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2543120
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2513375
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501118
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-benzylbenzoate
CID 16528099
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-phenylquinoline-4-carboxylate
CID 23733264
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849220
[2-(2-methoxyanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519990

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate (CID 23732985) is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate is COc1cc(C(=O)COC(=O)c2cc(C)ccc2C)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate?
The InChIKey is OHIQSTXCOYYCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-12-6-7-13(2)15(8-12)20(22)26-11-16(21)14-9-17(23-3)19(25-5)18(10-14)24-4/h6-10H,11H2,1-5H3.
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate?
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate has a molecular weight of 358.39 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate is sourced from PubChem (CID 23732985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).