(1-oxo-1-phenylpropan-2-yl) 2-(4-cyanophenoxy)acetate

C18H15NO4 — CID 16578468

IUPAC(1-oxo-1-phenylpropan-2-yl) 2-(4-cyanophenoxy)acetate
SMILESCC(OC(=O)COc1ccc(C#N)cc1)C(=O)c1ccccc1
InChIInChI=1S/C18H15NO4/c1-13(18(21)15-5-3-2-4-6-15)23-17(20)12-22-16-9-7-14(11-19)8-10-16/h2-10,13H,12H2,1H3
InChIKeyFZNNMAGQKGGSEH-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.75
Rot. Bonds6

About (1-oxo-1-phenylpropan-2-yl) 2-(4-cyanophenoxy)acetate

(1-oxo-1-phenylpropan-2-yl) 2-(4-cyanophenoxy)acetate (PubChem CID 16578468) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 2-(4-cyanophenoxy)acetate
PubChem CID16578468
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 2-(4-cyanophenoxy)acetate
SMILESCC(OC(=O)COc1ccc(C#N)cc1)C(=O)c1ccccc1
InChIInChI=1S/C18H15NO4/c1-13(18(21)15-5-3-2-4-6-15)23-17(20)12-22-16-9-7-14(11-19)8-10-16/h2-10,13H,12H2,1H3
InChIKeyFZNNMAGQKGGSEH-UHFFFAOYSA-N
XLogP2.75
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-(4-cyanophenoxy)acetate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-(4-cyanophenoxy)acetate (CID 16578468) is (1-oxo-1-phenylpropan-2-yl) 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 2-(4-cyanophenoxy)acetate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 2-(4-cyanophenoxy)acetate is CC(OC(=O)COc1ccc(C#N)cc1)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 2-(4-cyanophenoxy)acetate?
The InChIKey is FZNNMAGQKGGSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-13(18(21)15-5-3-2-4-6-15)23-17(20)12-22-16-9-7-14(11-19)8-10-16/h2-10,13H,12H2,1H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 2-(4-cyanophenoxy)acetate?
(1-oxo-1-phenylpropan-2-yl) 2-(4-cyanophenoxy)acetate has a molecular weight of 309.32 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 16578468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).