2-(4-acetyl-2-methoxyphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C20H21NO4 — CID 2536503

IUPAC2-(4-acetyl-2-methoxyphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H21NO4/c1-14(22)16-7-8-18(19(11-16)24-2)25-13-20(23)21-10-9-15-5-3-4-6-17(15)12-21/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyDAFVQYBUQBQIQB-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.86
Rot. Bonds5

About 2-(4-acetyl-2-methoxyphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(4-acetyl-2-methoxyphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 2536503) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-(4-acetyl-2-methoxyphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-acetyl-2-methoxyphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID2536503
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name2-(4-acetyl-2-methoxyphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H21NO4/c1-14(22)16-7-8-18(19(11-16)24-2)25-13-20(23)21-10-9-15-5-3-4-6-17(15)12-21/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyDAFVQYBUQBQIQB-UHFFFAOYSA-N
XLogP2.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-methoxyphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(4-acetyl-2-methoxyphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 2536503) is 2-(4-acetyl-2-methoxyphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(4-acetyl-2-methoxyphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(4-acetyl-2-methoxyphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc(C(C)=O)ccc1OCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-(4-acetyl-2-methoxyphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is DAFVQYBUQBQIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-14(22)16-7-8-18(19(11-16)24-2)25-13-20(23)21-10-9-15-5-3-4-6-17(15)12-21/h3-8,11H,9-10,12-13H2,1-2H3.
What are the key properties of 2-(4-acetyl-2-methoxyphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(4-acetyl-2-methoxyphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 339.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-methoxyphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 2536503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).