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

C18H18ClNO2 — CID 4196050

IUPAC2-(3-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCC(Oc1cccc(Cl)c1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H18ClNO2/c1-13(22-17-8-4-7-16(19)11-17)18(21)20-10-9-14-5-2-3-6-15(14)12-20/h2-8,11,13H,9-10,12H2,1H3
InChIKeyJMDGIHMTKLBRCZ-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.69
Rot. Bonds3

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

2-(3-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 4196050) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID4196050
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name2-(3-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCC(Oc1cccc(Cl)c1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H18ClNO2/c1-13(22-17-8-4-7-16(19)11-17)18(21)20-10-9-14-5-2-3-6-15(14)12-20/h2-8,11,13H,9-10,12H2,1H3
InChIKeyJMDGIHMTKLBRCZ-UHFFFAOYSA-N
XLogP3.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812
2-(3-chlorophenoxy)-1-(4-chloropiperidin-1-yl)propan-1-one
CID 55185310
(2S)-2-(3-chlorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 898248
(2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 2409125
2-(3-chlorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2931302
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 40746157
(2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
CID 7405258
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664057
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 7787541
2-(3-chlorophenoxy)-1-[2-(2-methoxyethoxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-1-one
CID 163338667
1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 2933143
1-(4-aminopiperidin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 55037082

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 2-(3-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 4196050) is 2-(3-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 2-(3-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 2-(3-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is CC(Oc1cccc(Cl)c1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is JMDGIHMTKLBRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-13(22-17-8-4-7-16(19)11-17)18(21)20-10-9-14-5-2-3-6-15(14)12-20/h2-8,11,13H,9-10,12H2,1H3.
What are the key properties of 2-(3-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
2-(3-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 315.80 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 4196050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).