(4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate

C18H15NO5 — CID 8868983

IUPAC(4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OC(=O)COc1ccc(C#N)cc1
InChIInChI=1S/C18H15NO5/c1-12(20)14-5-8-16(17(9-14)22-2)24-18(21)11-23-15-6-3-13(10-19)4-7-15/h3-9H,11H2,1-2H3
InChIKeyHGZZSRXHJUAFEI-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.75
Rot. Bonds6

About (4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate

(4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate (PubChem CID 8868983) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is (4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name(4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate
PubChem CID8868983
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name(4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OC(=O)COc1ccc(C#N)cc1
InChIInChI=1S/C18H15NO5/c1-12(20)14-5-8-16(17(9-14)22-2)24-18(21)11-23-15-6-3-13(10-19)4-7-15/h3-9H,11H2,1-2H3
InChIKeyHGZZSRXHJUAFEI-UHFFFAOYSA-N
XLogP2.75
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyano-2-methoxyphenyl) 2-phenoxyacetate
CID 2715586
(4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate
CID 43024517
[4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate
CID 7937393
(5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 9141014
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7983612
N'-[2-(4-cyanophenoxy)acetyl]-4-(difluoromethoxy)-3-methoxybenzohydrazide
CID 7978485
4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile
CID 7627302
4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile
CID 24696704
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate
CID 2592323
2-(4-acetyl-2-methoxyphenoxy)-N-[(4-cyanophenyl)methyl]-N-propylacetamide
CID 55593558
(3-fluoro-4-methoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 7843015
(4-acetamidophenyl) 2-(4-cyanophenoxy)acetate
CID 26681952

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate?
The IUPAC name of (4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate (CID 8868983) is (4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for (4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate?
The canonical SMILES for (4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate is COc1cc(C(C)=O)ccc1OC(=O)COc1ccc(C#N)cc1.
What is the InChIKey of (4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate?
The InChIKey is HGZZSRXHJUAFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-12(20)14-5-8-16(17(9-14)22-2)24-18(21)11-23-15-6-3-13(10-19)4-7-15/h3-9H,11H2,1-2H3.
What are the key properties of (4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate?
(4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate has a molecular weight of 325.32 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 8868983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).