(2,4,6-trimethylphenyl) 2-(2-cyanophenoxy)acetate

C18H17NO3 — CID 8915413

IUPAC(2,4,6-trimethylphenyl) 2-(2-cyanophenoxy)acetate
SMILESCc1cc(C)c(OC(=O)COc2ccccc2C#N)c(C)c1
InChIInChI=1S/C18H17NO3/c1-12-8-13(2)18(14(3)9-12)22-17(20)11-21-16-7-5-4-6-15(16)10-19/h4-9H,11H2,1-3H3
InChIKeyIABUMMBFDKFEAC-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.47
Rot. Bonds4

About (2,4,6-trimethylphenyl) 2-(2-cyanophenoxy)acetate

(2,4,6-trimethylphenyl) 2-(2-cyanophenoxy)acetate (PubChem CID 8915413) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) 2-(2-cyanophenoxy)acetate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) 2-(2-cyanophenoxy)acetate
PubChem CID8915413
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(2,4,6-trimethylphenyl) 2-(2-cyanophenoxy)acetate
SMILESCc1cc(C)c(OC(=O)COc2ccccc2C#N)c(C)c1
InChIInChI=1S/C18H17NO3/c1-12-8-13(2)18(14(3)9-12)22-17(20)11-21-16-7-5-4-6-15(16)10-19/h4-9H,11H2,1-3H3
InChIKeyIABUMMBFDKFEAC-UHFFFAOYSA-N
XLogP3.47
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9274969
(4-cyanophenyl) 2-(2-cyanophenoxy)acetate
CID 4810644
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 23826491
methyl 4-[2-(2-cyanophenoxy)acetyl]oxybenzoate
CID 8961330
(2-cyanophenyl) 2-(2-fluorophenoxy)acetate
CID 7934993
2-(2-cyanophenoxy)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 9227961
[2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9274874
(2-methylphenyl) 2-(2,3,5-trimethylphenoxy)acetate
CID 19179491
2-(3-cyano-2-oxopropoxy)benzonitrile
CID 20617575
(2-cyanophenyl) 2-(2-chloro-4-fluorophenoxy)acetate
CID 18286354
(2-cyanophenyl) 2-(2-bromo-4-fluorophenoxy)acetate
CID 29296923
2-(2-cyanophenoxy)-N-hydroxy-N-methylacetamide
CID 20669597

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) 2-(2-cyanophenoxy)acetate?
The IUPAC name of (2,4,6-trimethylphenyl) 2-(2-cyanophenoxy)acetate (CID 8915413) is (2,4,6-trimethylphenyl) 2-(2-cyanophenoxy)acetate.
What is the SMILES notation for (2,4,6-trimethylphenyl) 2-(2-cyanophenoxy)acetate?
The canonical SMILES for (2,4,6-trimethylphenyl) 2-(2-cyanophenoxy)acetate is Cc1cc(C)c(OC(=O)COc2ccccc2C#N)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) 2-(2-cyanophenoxy)acetate?
The InChIKey is IABUMMBFDKFEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12-8-13(2)18(14(3)9-12)22-17(20)11-21-16-7-5-4-6-15(16)10-19/h4-9H,11H2,1-3H3.
What are the key properties of (2,4,6-trimethylphenyl) 2-(2-cyanophenoxy)acetate?
(2,4,6-trimethylphenyl) 2-(2-cyanophenoxy)acetate has a molecular weight of 295.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) 2-(2-cyanophenoxy)acetate is sourced from PubChem (CID 8915413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).