[4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate

C23H17NO4 — CID 7937393

IUPAC[4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate
SMILESCC(=O)c1cccc(OCC(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c1
InChIInChI=1S/C23H17NO4/c1-16(25)20-3-2-4-22(13-20)27-15-23(26)28-21-11-9-19(10-12-21)18-7-5-17(14-24)6-8-18/h2-13H,15H2,1H3
InChIKeyIPKHEELRQQBDJF-UHFFFAOYSA-N
MW371.39 g/mol
LogP4.41
Rot. Bonds6

About [4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate

[4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate (PubChem CID 7937393) has the molecular formula C23H17NO4 and a molecular weight of 371.39 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate
PubChem CID7937393
Molecular FormulaC23H17NO4
Molecular Weight371.39 g/mol
Exact Mass371.12
IUPAC Name[4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate
SMILESCC(=O)c1cccc(OCC(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c1
InChIInChI=1S/C23H17NO4/c1-16(25)20-3-2-4-22(13-20)27-15-23(26)28-21-11-9-19(10-12-21)18-7-5-17(14-24)6-8-18/h2-13H,15H2,1H3
InChIKeyIPKHEELRQQBDJF-UHFFFAOYSA-N
XLogP4.41
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.41
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

[4-(4-cyanophenyl)phenyl] 2-(4-ethoxyphenoxy)acetate
CID 4222030
(4-ethylphenyl) 2-(3-acetylphenoxy)acetate
CID 78769344
(4-nitrophenyl) 2-(3-acetylphenoxy)acetate
CID 7937392
methyl 4-[2-(3-acetylphenoxy)acetyl]oxybenzoate
CID 2677908
(4-cyanophenyl) 2-(3-heptoxyphenoxy)acetate
CID 4733426
(3-acetylphenyl) 2-(4-propoxyphenoxy)acetate
CID 86975480
(4-cyanophenyl) 2-naphthalen-2-yloxyacetate
CID 4095400
(4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate
CID 8868983
(3-chlorophenyl) 2-(3-acetylphenoxy)acetate
CID 78777152
(4-acetamidophenyl) 2-(4-cyanophenoxy)acetate
CID 26681952
(4-cyanophenyl) 2-(4-chlorophenoxy)acetate
CID 4810628
[3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate
CID 144581637

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate (CID 7937393) is [4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate is CC(=O)c1cccc(OCC(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate?
The InChIKey is IPKHEELRQQBDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4/c1-16(25)20-3-2-4-22(13-20)27-15-23(26)28-21-11-9-19(10-12-21)18-7-5-17(14-24)6-8-18/h2-13H,15H2,1H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate?
[4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate has a molecular weight of 371.39 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate is sourced from PubChem (CID 7937393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).