1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one

C18H18ClNO — CID 21389652

IUPAC1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one
SMILESCCCC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H18ClNO/c1-2-5-16-14-6-3-4-7-15(14)17(20-18(16)21)12-8-10-13(19)11-9-12/h3-4,6-11,16-17H,2,5H2,1H3,(H,20,21)
InChIKeyYHKVJCZEQMWDFC-UHFFFAOYSA-N
MW299.80 g/mol
LogP4.44
Rot. Bonds3

About 1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one

1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 21389652) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID21389652
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one
SMILESCCCC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H18ClNO/c1-2-5-16-14-6-3-4-7-15(14)17(20-18(16)21)12-8-10-13(19)11-9-12/h3-4,6-11,16-17H,2,5H2,1H3,(H,20,21)
InChIKeyYHKVJCZEQMWDFC-UHFFFAOYSA-N
XLogP4.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-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

1-(3-amino-4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one
CID 21389634
(1R)-1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one
CID 737007
3-(4-chlorophenyl)-4-propyl-1,4-dihydropyrazol-5-one
CID 67712168
1-(5-amino-2-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinolin-3-one
CID 21389735
1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-4-ethyl-1,2-dihydroisoquinolin-3-one
CID 54047457
1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-1,2-dihydroisoquinolin-3-one
CID 54514460
1-[1-(4-chlorophenyl)ethyl]-5-propyl-1,3-diazinane-2,4,6-trione
CID 115947305
1-(4-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline
CID 82026848
2-(4-chlorophenyl)-3-propyloxirane
CID 85290770
1-chloro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118912523
(3R,6S)-3,6-diphenylpiperazine-2,5-dione
CID 11323083
4-pentyl-2,4-dihydro-1H-isoquinolin-3-one
CID 67082403

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one (CID 21389652) is 1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one is CCCC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is YHKVJCZEQMWDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-2-5-16-14-6-3-4-7-15(14)17(20-18(16)21)12-8-10-13(19)11-9-12/h3-4,6-11,16-17H,2,5H2,1H3,(H,20,21).
What are the key properties of 1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one?
1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 299.80 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 21389652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).