[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate

C19H20O4 — CID 16522195

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)c2cc(C)c(C)cc2C)c1
InChIInChI=1S/C19H20O4/c1-12-8-14(3)17(9-13(12)2)18(20)11-23-19(21)15-6-5-7-16(10-15)22-4/h5-10H,11H2,1-4H3
InChIKeyJCFMDLZLORAJSL-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.66
Rot. Bonds5

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate (PubChem CID 16522195) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate
PubChem CID16522195
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)c2cc(C)c(C)cc2C)c1
InChIInChI=1S/C19H20O4/c1-12-8-14(3)17(9-13(12)2)18(20)11-23-19(21)15-6-5-7-16(10-15)22-4/h5-10H,11H2,1-4H3
InChIKeyJCFMDLZLORAJSL-UHFFFAOYSA-N
XLogP3.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-phenylmethoxybenzoate
CID 7240043
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate
CID 7647915
[2-oxo-2-(4-phenylphenyl)ethyl] 3-methoxybenzoate
CID 795003
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2586329
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-hydroxybenzoate
CID 2624699
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
CID 7985964
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] quinoxaline-6-carboxylate
CID 7676596
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(phenoxymethyl)benzoate
CID 7239727
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-cyanobenzoate
CID 7488457
[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 41237601
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753604
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706658

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate (CID 16522195) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)c2cc(C)c(C)cc2C)c1.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate?
The InChIKey is JCFMDLZLORAJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-12-8-14(3)17(9-13(12)2)18(20)11-23-19(21)15-6-5-7-16(10-15)22-4/h5-10H,11H2,1-4H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate has a molecular weight of 312.37 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate is sourced from PubChem (CID 16522195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).