2-[2-(3-chlorophenyl)acetyl]-1,3-dihydroisoquinolin-4-one

C17H14ClNO2 — CID 166339276

IUPAC2-[2-(3-chlorophenyl)acetyl]-1,3-dihydroisoquinolin-4-one
SMILESO=C1CN(C(=O)Cc2cccc(Cl)c2)Cc2ccccc21
InChIInChI=1S/C17H14ClNO2/c18-14-6-3-4-12(8-14)9-17(21)19-10-13-5-1-2-7-15(13)16(20)11-19/h1-8H,9-11H2
InChIKeyFVUNDUGOVMPUNG-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.11
Rot. Bonds2

About 2-[2-(3-chlorophenyl)acetyl]-1,3-dihydroisoquinolin-4-one

2-[2-(3-chlorophenyl)acetyl]-1,3-dihydroisoquinolin-4-one (PubChem CID 166339276) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)acetyl]-1,3-dihydroisoquinolin-4-one.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)acetyl]-1,3-dihydroisoquinolin-4-one
PubChem CID166339276
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name2-[2-(3-chlorophenyl)acetyl]-1,3-dihydroisoquinolin-4-one
SMILESO=C1CN(C(=O)Cc2cccc(Cl)c2)Cc2ccccc21
InChIInChI=1S/C17H14ClNO2/c18-14-6-3-4-12(8-14)9-17(21)19-10-13-5-1-2-7-15(13)16(20)11-19/h1-8H,9-11H2
InChIKeyFVUNDUGOVMPUNG-UHFFFAOYSA-N
XLogP3.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Benzylisoquinoline-1,3,4-trione
CID 11357566
1-Benzyl-4-(3-chlorobenzoyl)piperazine
CID 720140
2-Phenethylisoquinoline-1,3,4-trione
CID 11652039
2-(4-Fluoro-benzyl)isoquinoline-1,3,4-trione
CID 11680763
(4-Benzylpiperidin-1-yl)(3-chlorophenyl)methanone
CID 814705
5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride
CID 134133604
[4-(4-Chloro-benzoyl)-piperidin-1-yl]-p-tolyl-methanone
CID 1437819
6-Chloro-2-ethyl-1H-benz[de]isoquinoline-1,3(2H)-dione
CID 2842933
2-(2-Chlorobenzoyl)-1,2,3,4-tetrahydroisoquinoline
CID 587557
7-Chloro-1,2,3,4-tetrahydroisoquinolin-1-one
CID 18672397
1-(3-Chlorobenzoyl)-4-(2-fluorobenzoyl)piperazine
CID 660542
(13aS)-11-chloro-10-iodo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 168280199

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)acetyl]-1,3-dihydroisoquinolin-4-one?
The IUPAC name of 2-[2-(3-chlorophenyl)acetyl]-1,3-dihydroisoquinolin-4-one (CID 166339276) is 2-[2-(3-chlorophenyl)acetyl]-1,3-dihydroisoquinolin-4-one.
What is the SMILES notation for 2-[2-(3-chlorophenyl)acetyl]-1,3-dihydroisoquinolin-4-one?
The canonical SMILES for 2-[2-(3-chlorophenyl)acetyl]-1,3-dihydroisoquinolin-4-one is O=C1CN(C(=O)Cc2cccc(Cl)c2)Cc2ccccc21.
What is the InChIKey of 2-[2-(3-chlorophenyl)acetyl]-1,3-dihydroisoquinolin-4-one?
The InChIKey is FVUNDUGOVMPUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c18-14-6-3-4-12(8-14)9-17(21)19-10-13-5-1-2-7-15(13)16(20)11-19/h1-8H,9-11H2.
What are the key properties of 2-[2-(3-chlorophenyl)acetyl]-1,3-dihydroisoquinolin-4-one?
2-[2-(3-chlorophenyl)acetyl]-1,3-dihydroisoquinolin-4-one has a molecular weight of 299.76 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)acetyl]-1,3-dihydroisoquinolin-4-one is sourced from PubChem (CID 166339276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).