(4-cyanophenyl) 2-(2-cyanophenoxy)acetate

C16H10N2O3 — CID 4810644

IUPAC(4-cyanophenyl) 2-(2-cyanophenoxy)acetate
SMILESN#Cc1ccc(OC(=O)COc2ccccc2C#N)cc1
InChIInChI=1S/C16H10N2O3/c17-9-12-5-7-14(8-6-12)21-16(19)11-20-15-4-2-1-3-13(15)10-18/h1-8H,11H2
InChIKeyHZIBYMWPFRYFBG-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.41
Rot. Bonds4

About (4-cyanophenyl) 2-(2-cyanophenoxy)acetate

(4-cyanophenyl) 2-(2-cyanophenoxy)acetate (PubChem CID 4810644) has the molecular formula C16H10N2O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is (4-cyanophenyl) 2-(2-cyanophenoxy)acetate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-(2-cyanophenoxy)acetate
PubChem CID4810644
Molecular FormulaC16H10N2O3
Molecular Weight278.27 g/mol
Exact Mass278.07
IUPAC Name(4-cyanophenyl) 2-(2-cyanophenoxy)acetate
SMILESN#Cc1ccc(OC(=O)COc2ccccc2C#N)cc1
InChIInChI=1S/C16H10N2O3/c17-9-12-5-7-14(8-6-12)21-16(19)11-20-15-4-2-1-3-13(15)10-18/h1-8H,11H2
InChIKeyHZIBYMWPFRYFBG-UHFFFAOYSA-N
XLogP2.41
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(2-cyanophenoxy)acetyl]oxybenzoate
CID 8961330
(4-benzamidophenyl) 2-(2-cyanophenoxy)acetate
CID 8917446
(4-cyanophenyl) 2-naphthalen-2-yloxyacetate
CID 4095400
(4-cyanophenyl) 2-(4-chlorophenoxy)acetate
CID 4810628
2-(4-bromophenoxy)ethyl 2-(2-cyanophenoxy)acetate
CID 5157720
(2-cyanophenyl) 2-(2-fluorophenoxy)acetate
CID 7934993
(2,4,6-trimethylphenyl) 2-(2-cyanophenoxy)acetate
CID 8915413
[4-(4-cyanophenyl)phenyl] 2-(4-ethoxyphenoxy)acetate
CID 4222030
2-(3-cyano-2-oxopropoxy)benzonitrile
CID 20617575
2-(2-cyanophenoxy)-N-hydroxy-N-methylacetamide
CID 20669597
(4-acetamidophenyl) 2-(4-cyanophenoxy)acetate
CID 26681952
[4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate
CID 7937393

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2-(2-cyanophenoxy)acetate?
The IUPAC name of (4-cyanophenyl) 2-(2-cyanophenoxy)acetate (CID 4810644) is (4-cyanophenyl) 2-(2-cyanophenoxy)acetate.
What is the SMILES notation for (4-cyanophenyl) 2-(2-cyanophenoxy)acetate?
The canonical SMILES for (4-cyanophenyl) 2-(2-cyanophenoxy)acetate is N#Cc1ccc(OC(=O)COc2ccccc2C#N)cc1.
What is the InChIKey of (4-cyanophenyl) 2-(2-cyanophenoxy)acetate?
The InChIKey is HZIBYMWPFRYFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O3/c17-9-12-5-7-14(8-6-12)21-16(19)11-20-15-4-2-1-3-13(15)10-18/h1-8H,11H2.
What are the key properties of (4-cyanophenyl) 2-(2-cyanophenoxy)acetate?
(4-cyanophenyl) 2-(2-cyanophenoxy)acetate has a molecular weight of 278.27 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2-(2-cyanophenoxy)acetate is sourced from PubChem (CID 4810644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).