1-[2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one

C21H24ClNO — CID 71567842

IUPAC1-[2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one
SMILESCCCCC(=O)CC1c2ccccc2CCN1c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClNO/c1-2-3-7-19(24)15-21-20-8-5-4-6-16(20)13-14-23(21)18-11-9-17(22)10-12-18/h4-6,8-12,21H,2-3,7,13-15H2,1H3
InChIKeyKSUZHZXNQRPIPU-UHFFFAOYSA-N
MW341.88 g/mol
LogP5.59
Rot. Bonds6

About 1-[2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one

1-[2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one (PubChem CID 71567842) has the molecular formula C21H24ClNO and a molecular weight of 341.88 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one
PubChem CID71567842
Molecular FormulaC21H24ClNO
Molecular Weight341.88 g/mol
Exact Mass341.15
IUPAC Name1-[2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one
SMILESCCCCC(=O)CC1c2ccccc2CCN1c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClNO/c1-2-3-7-19(24)15-21-20-8-5-4-6-16(20)13-14-23(21)18-11-9-17(22)10-12-18/h4-6,8-12,21H,2-3,7,13-15H2,1H3
InChIKeyKSUZHZXNQRPIPU-UHFFFAOYSA-N
XLogP5.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.88
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one with MolForge

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Related Compounds

1-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one
CID 71567840
1-butyl-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 132543559
S-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate
CID 135000085
(2R)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 92760227
(2S)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 92760228
2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-ethylacetamide
CID 92699829
N-(5-chloro-2-pyridinyl)-2-[(1S)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 943818
1-(4-fluorophenyl)-2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanone
CID 132503091
1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 13117673
1-[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpentan-1-one
CID 46095595
1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one
CID 105086674
1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one
CID 70518138

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one?
The IUPAC name of 1-[2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one (CID 71567842) is 1-[2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one?
The canonical SMILES for 1-[2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one is CCCCC(=O)CC1c2ccccc2CCN1c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one?
The InChIKey is KSUZHZXNQRPIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO/c1-2-3-7-19(24)15-21-20-8-5-4-6-16(20)13-14-23(21)18-11-9-17(22)10-12-18/h4-6,8-12,21H,2-3,7,13-15H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one?
1-[2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one has a molecular weight of 341.88 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one is sourced from PubChem (CID 71567842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).