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

C20H22O3 — CID 2519588

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)c2cc(C)c(C)cc2C)c1
InChIInChI=1S/C20H22O3/c1-12-6-7-13(2)18(8-12)20(22)23-11-19(21)17-10-15(4)14(3)9-16(17)5/h6-10H,11H2,1-5H3
InChIKeyKNXNJRJJZSFWSP-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.27
Rot. Bonds4

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

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate (PubChem CID 2519588) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
PubChem CID2519588
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)c2cc(C)c(C)cc2C)c1
InChIInChI=1S/C20H22O3/c1-12-6-7-13(2)18(8-12)20(22)23-11-19(21)17-10-15(4)14(3)9-16(17)5/h6-10H,11H2,1-5H3
InChIKeyKNXNJRJJZSFWSP-UHFFFAOYSA-N
XLogP4.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2513375
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate
CID 2565891
[2-(2-bromophenyl)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2345743
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate
CID 23732985
bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate
CID 46803606
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668944
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2572005
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 8894072
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-hydroxybenzoate
CID 2624699
[2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 17422299

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate (CID 2519588) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OCC(=O)c2cc(C)c(C)cc2C)c1.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate?
The InChIKey is KNXNJRJJZSFWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-12-6-7-13(2)18(8-12)20(22)23-11-19(21)17-10-15(4)14(3)9-16(17)5/h6-10H,11H2,1-5H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate has a molecular weight of 310.39 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate is sourced from PubChem (CID 2519588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).