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

C20H19NO3 — CID 8018292

IUPAC[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-cyanobenzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2ccc(C#N)cc2)c(C)c1C
InChIInChI=1S/C20H19NO3/c1-12-9-13(2)19(15(4)14(12)3)18(22)11-24-20(23)17-7-5-16(10-21)6-8-17/h5-9H,11H2,1-4H3
InChIKeyOBPBTRVKLZUQDJ-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.83
Rot. Bonds4

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

[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-cyanobenzoate (PubChem CID 8018292) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-cyanobenzoate
PubChem CID8018292
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-cyanobenzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2ccc(C#N)cc2)c(C)c1C
InChIInChI=1S/C20H19NO3/c1-12-9-13(2)19(15(4)14(12)3)18(22)11-24-20(23)17-7-5-16(10-21)6-8-17/h5-9H,11H2,1-4H3
InChIKeyOBPBTRVKLZUQDJ-UHFFFAOYSA-N
XLogP3.83
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-(4-cyanophenoxy)acetate
CID 9140926
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate
CID 2592323
[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 4576345
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960621
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
[2-(3-fluorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 8666868
cyanomethyl 4-cyanobenzoate
CID 147259846
[2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2592389
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848238
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2470136
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-hydroxybenzoate
CID 7776976

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-cyanobenzoate?
The IUPAC name of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-cyanobenzoate (CID 8018292) is [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-cyanobenzoate?
The canonical SMILES for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-cyanobenzoate is Cc1cc(C)c(C(=O)COC(=O)c2ccc(C#N)cc2)c(C)c1C.
What is the InChIKey of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-cyanobenzoate?
The InChIKey is OBPBTRVKLZUQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-12-9-13(2)19(15(4)14(12)3)18(22)11-24-20(23)17-7-5-16(10-21)6-8-17/h5-9H,11H2,1-4H3.
What are the key properties of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-cyanobenzoate?
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-cyanobenzoate has a molecular weight of 321.38 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-cyanobenzoate is sourced from PubChem (CID 8018292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).