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

C21H24O6 — CID 8753743

IUPAC[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)c2ccc(C(C)C)cc2)cc1OC
InChIInChI=1S/C21H24O6/c1-13(2)14-6-8-15(9-7-14)17(22)12-27-21(23)16-10-19(25-4)20(26-5)11-18(16)24-3/h6-11,13H,12H2,1-5H3
InChIKeyTYSYLJMYMLSRAE-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.88
Rot. Bonds8

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

[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2,4,5-trimethoxybenzoate (PubChem CID 8753743) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2,4,5-trimethoxybenzoate
PubChem CID8753743
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)c2ccc(C(C)C)cc2)cc1OC
InChIInChI=1S/C21H24O6/c1-13(2)14-6-8-15(9-7-14)17(22)12-27-21(23)16-10-19(25-4)20(26-5)11-18(16)24-3/h6-11,13H,12H2,1-5H3
InChIKeyTYSYLJMYMLSRAE-UHFFFAOYSA-N
XLogP3.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2336407
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4,5-trimethoxybenzoate
CID 7394924
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 16534409
[2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2584162
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,4,5-trimethoxybenzoate
CID 2699804
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7235695
[2-(4-methoxyphenyl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7376931
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7628154
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2445435
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-methylsulfonylbenzoate
CID 18081836
ethyl 2-methoxy-4-propan-2-ylbenzoate
CID 116964804
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
CID 7766908

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2,4,5-trimethoxybenzoate (CID 8753743) is [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)OCC(=O)c2ccc(C(C)C)cc2)cc1OC.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2,4,5-trimethoxybenzoate?
The InChIKey is TYSYLJMYMLSRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-13(2)14-6-8-15(9-7-14)17(22)12-27-21(23)16-10-19(25-4)20(26-5)11-18(16)24-3/h6-11,13H,12H2,1-5H3.
What are the key properties of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2,4,5-trimethoxybenzoate?
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2,4,5-trimethoxybenzoate has a molecular weight of 372.42 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 8753743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).