[4-cyano-2-(2-phenylethynyl)phenyl] acetate

C17H11NO2 — CID 68680936

IUPAC[4-cyano-2-(2-phenylethynyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C#N)cc1C#Cc1ccccc1
InChIInChI=1S/C17H11NO2/c1-13(19)20-17-10-8-15(12-18)11-16(17)9-7-14-5-3-2-4-6-14/h2-6,8,10-11H,1H3
InChIKeyVQZRENZPNDBARP-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.88
Rot. Bonds1

About [4-cyano-2-(2-phenylethynyl)phenyl] acetate

[4-cyano-2-(2-phenylethynyl)phenyl] acetate (PubChem CID 68680936) has the molecular formula C17H11NO2 and a molecular weight of 261.28 g/mol. Its IUPAC name is [4-cyano-2-(2-phenylethynyl)phenyl] acetate.

Molecular Properties

Compound Name[4-cyano-2-(2-phenylethynyl)phenyl] acetate
PubChem CID68680936
Molecular FormulaC17H11NO2
Molecular Weight261.28 g/mol
Exact Mass261.08
IUPAC Name[4-cyano-2-(2-phenylethynyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C#N)cc1C#Cc1ccccc1
InChIInChI=1S/C17H11NO2/c1-13(19)20-17-10-8-15(12-18)11-16(17)9-7-14-5-3-2-4-6-14/h2-6,8,10-11H,1H3
InChIKeyVQZRENZPNDBARP-UHFFFAOYSA-N
XLogP2.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dicyanophenyl) acetate
CID 86110508
[4-methyl-2-(2-phenylethynyl)phenyl] acetate
CID 10610675
[3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
CID 129303354
(4-cyano-2-ethenylphenyl) acetate
CID 10631434
[3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
CID 129303356
benzonitrile;ethyl acetate;hydrate
CID 174550045
[2-(2-phenylethynyl)phenyl] N-propan-2-ylcarbamate
CID 11507410
[2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate
CID 69003019
(2,4-diphenylphenyl) acetate
CID 57057849
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile
CID 106950928
(4-benzoyl-2-hex-1-ynylphenyl) acetate
CID 10687166
(4-cyano-2-methoxyphenyl) 2-phenoxyacetate
CID 2715586

Frequently Asked Questions

What is the IUPAC name of [4-cyano-2-(2-phenylethynyl)phenyl] acetate?
The IUPAC name of [4-cyano-2-(2-phenylethynyl)phenyl] acetate (CID 68680936) is [4-cyano-2-(2-phenylethynyl)phenyl] acetate.
What is the SMILES notation for [4-cyano-2-(2-phenylethynyl)phenyl] acetate?
The canonical SMILES for [4-cyano-2-(2-phenylethynyl)phenyl] acetate is CC(=O)Oc1ccc(C#N)cc1C#Cc1ccccc1.
What is the InChIKey of [4-cyano-2-(2-phenylethynyl)phenyl] acetate?
The InChIKey is VQZRENZPNDBARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO2/c1-13(19)20-17-10-8-15(12-18)11-16(17)9-7-14-5-3-2-4-6-14/h2-6,8,10-11H,1H3.
What are the key properties of [4-cyano-2-(2-phenylethynyl)phenyl] acetate?
[4-cyano-2-(2-phenylethynyl)phenyl] acetate has a molecular weight of 261.28 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-2-(2-phenylethynyl)phenyl] acetate is sourced from PubChem (CID 68680936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).