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

C17H16ClNO2 — CID 883824

IUPAC2-(2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(COc1ccccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C17H16ClNO2/c18-15-7-3-4-8-16(15)21-12-17(20)19-10-9-13-5-1-2-6-14(13)11-19/h1-8H,9-12H2
InChIKeyALYMBDXTUGTOGA-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.30
Rot. Bonds3

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

2-(2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 883824) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID883824
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name2-(2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(COc1ccccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C17H16ClNO2/c18-15-7-3-4-8-16(15)21-12-17(20)19-10-9-13-5-1-2-6-14(13)11-19/h1-8H,9-12H2
InChIKeyALYMBDXTUGTOGA-UHFFFAOYSA-N
XLogP3.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone 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

N-benzyl-2-(2-chlorophenoxy)acetamide
CID 707236
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 798572
1-(3,4-Dihydro-1H-isoquinolin-2-yl)-2-o-tolyloxy-ethanone
CID 801549
2-(2-chlorophenoxy)-N-(1-phenylethyl)acetamide
CID 2787215
2-[2-(3-Methylphenoxy)propanoyl]-1,2,3,4-tetrahydroisoquinoline
CID 2977115
1-(2-chloro-4-fluorophenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 4282243
1-(4-Benzylpiperazin-1-yl)-2-(4-chlorophenoxy)ethanone
CID 752941
(R)-1-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-(4-chlorophenoxy)ethanone
CID 9999626
1-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(3,5-dimethylphenoxy)ethanone
CID 3753005
2-[4-(4-Chlorophenoxy)butyl]-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 2944399
2-{2-[2-(2,4-Dichlorophenoxy)ethoxy]ethyl}-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 2948943
2-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 3499416

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 883824) is 2-(2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(COc1ccccc1Cl)N1CCc2ccccc2C1.
What is the InChIKey of 2-(2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is ALYMBDXTUGTOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c18-15-7-3-4-8-16(15)21-12-17(20)19-10-9-13-5-1-2-6-14(13)11-19/h1-8H,9-12H2.
What are the key properties of 2-(2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 301.77 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 883824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).