(4-acetamidophenyl) 2-(4-cyanophenoxy)acetate

C17H14N2O4 — CID 26681952

IUPAC(4-acetamidophenyl) 2-(4-cyanophenoxy)acetate
SMILESCC(=O)Nc1ccc(OC(=O)COc2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H14N2O4/c1-12(20)19-14-4-8-16(9-5-14)23-17(21)11-22-15-6-2-13(10-18)3-7-15/h2-9H,11H2,1H3,(H,19,20)
InChIKeyPSPUHSQXWCCHSS-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.50
Rot. Bonds5

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

(4-acetamidophenyl) 2-(4-cyanophenoxy)acetate (PubChem CID 26681952) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is (4-acetamidophenyl) 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name(4-acetamidophenyl) 2-(4-cyanophenoxy)acetate
PubChem CID26681952
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name(4-acetamidophenyl) 2-(4-cyanophenoxy)acetate
SMILESCC(=O)Nc1ccc(OC(=O)COc2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H14N2O4/c1-12(20)19-14-4-8-16(9-5-14)23-17(21)11-22-15-6-2-13(10-18)3-7-15/h2-9H,11H2,1H3,(H,19,20)
InChIKeyPSPUHSQXWCCHSS-UHFFFAOYSA-N
XLogP2.50
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
(4-acetamidophenyl) 2-(4-chlorophenoxy)acetate
CID 4938690
(4-cyanophenyl) 2-(4-chlorophenoxy)acetate
CID 4810628
[4-(4-cyanophenyl)phenyl] 2-(4-ethoxyphenoxy)acetate
CID 4222030
bis(4-acetamidophenyl) propanedioate
CID 58435595
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592546
N-(4-cyanophenyl)-2-[4-(methylamino)phenoxy]acetamide
CID 61027849
N-(4-cyanophenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7966728
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 7843093
(4-cyanophenyl) 2-naphthalen-2-yloxyacetate
CID 4095400
[4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate
CID 7937393
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140419

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 2-(4-cyanophenoxy)acetate?
The IUPAC name of (4-acetamidophenyl) 2-(4-cyanophenoxy)acetate (CID 26681952) is (4-acetamidophenyl) 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for (4-acetamidophenyl) 2-(4-cyanophenoxy)acetate?
The canonical SMILES for (4-acetamidophenyl) 2-(4-cyanophenoxy)acetate is CC(=O)Nc1ccc(OC(=O)COc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4-acetamidophenyl) 2-(4-cyanophenoxy)acetate?
The InChIKey is PSPUHSQXWCCHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-12(20)19-14-4-8-16(9-5-14)23-17(21)11-22-15-6-2-13(10-18)3-7-15/h2-9H,11H2,1H3,(H,19,20).
What are the key properties of (4-acetamidophenyl) 2-(4-cyanophenoxy)acetate?
(4-acetamidophenyl) 2-(4-cyanophenoxy)acetate has a molecular weight of 310.31 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 26681952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).