[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate

C19H17NO4 — CID 9274969

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
SMILESCc1ccc(C)c(C(=O)COC(=O)COc2ccccc2C#N)c1
InChIInChI=1S/C19H17NO4/c1-13-7-8-14(2)16(9-13)17(21)11-24-19(22)12-23-18-6-4-3-5-15(18)10-20/h3-9H,11-12H2,1-2H3
InChIKeyIQEMQIQBVKKNEU-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.98
Rot. Bonds6

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate (PubChem CID 9274969) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
PubChem CID9274969
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
SMILESCc1ccc(C)c(C(=O)COC(=O)COc2ccccc2C#N)c1
InChIInChI=1S/C19H17NO4/c1-13-7-8-14(2)16(9-13)17(21)11-24-19(22)12-23-18-6-4-3-5-15(18)10-20/h3-9H,11-12H2,1-2H3
InChIKeyIQEMQIQBVKKNEU-UHFFFAOYSA-N
XLogP2.98
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 23826491
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140911
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9318517
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9318178
[2-(4-bromophenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 3316882
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(2-cyanophenoxy)acetate
CID 9318151
(2,4,6-trimethylphenyl) 2-(2-cyanophenoxy)acetate
CID 8915413
[2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9274874
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 46641142
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9317876
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenoxy)acetate
CID 5172794
1-(2,5-dimethylphenyl)-2-(2-methylsulfanylphenoxy)ethanone
CID 63647847

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate (CID 9274969) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate is Cc1ccc(C)c(C(=O)COC(=O)COc2ccccc2C#N)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The InChIKey is IQEMQIQBVKKNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-13-7-8-14(2)16(9-13)17(21)11-24-19(22)12-23-18-6-4-3-5-15(18)10-20/h3-9H,11-12H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate has a molecular weight of 323.35 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate is sourced from PubChem (CID 9274969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).