[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-(4-cyanophenoxy)acetate

C21H21NO4 — CID 9140926

IUPAC[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-(4-cyanophenoxy)acetate
SMILESCc1cc(C)c(C(=O)COC(=O)COc2ccc(C#N)cc2)c(C)c1C
InChIInChI=1S/C21H21NO4/c1-13-9-14(2)21(16(4)15(13)3)19(23)11-26-20(24)12-25-18-7-5-17(10-22)6-8-18/h5-9H,11-12H2,1-4H3
InChIKeyROLMFLXRCXLBBP-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.60
Rot. Bonds6

About [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-(4-cyanophenoxy)acetate

[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-(4-cyanophenoxy)acetate (PubChem CID 9140926) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-(4-cyanophenoxy)acetate
PubChem CID9140926
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-(4-cyanophenoxy)acetate
SMILESCc1cc(C)c(C(=O)COC(=O)COc2ccc(C#N)cc2)c(C)c1C
InChIInChI=1S/C21H21NO4/c1-13-9-14(2)21(16(4)15(13)3)19(23)11-26-20(24)12-25-18-7-5-17(10-22)6-8-18/h5-9H,11-12H2,1-4H3
InChIKeyROLMFLXRCXLBBP-UHFFFAOYSA-N
XLogP3.60
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-(4-cyanophenoxy)acetate 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-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-cyanobenzoate
CID 8018292
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 2407523
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140911
4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile
CID 7818595
(2-amino-2-oxoethyl) 2-(4-cyanophenoxy)acetate
CID 2098514
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923798
(3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 9141415
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7842786
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140974
2-(4-cyanophenoxy)ethyl 2-(4-ethylphenoxy)acetate
CID 30046988
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 2442737
[2-(butylamino)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140972

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-(4-cyanophenoxy)acetate?
The IUPAC name of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-(4-cyanophenoxy)acetate (CID 9140926) is [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-(4-cyanophenoxy)acetate?
The canonical SMILES for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-(4-cyanophenoxy)acetate is Cc1cc(C)c(C(=O)COC(=O)COc2ccc(C#N)cc2)c(C)c1C.
What is the InChIKey of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-(4-cyanophenoxy)acetate?
The InChIKey is ROLMFLXRCXLBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-9-14(2)21(16(4)15(13)3)19(23)11-26-20(24)12-25-18-7-5-17(10-22)6-8-18/h5-9H,11-12H2,1-4H3.
What are the key properties of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-(4-cyanophenoxy)acetate?
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-(4-cyanophenoxy)acetate has a molecular weight of 351.40 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 9140926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).