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

C17H16ClNO — CID 903147

IUPAC2-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C17H16ClNO/c18-16-7-5-13(6-8-16)11-17(20)19-10-9-14-3-1-2-4-15(14)12-19/h1-8H,9-12H2
InChIKeyATZBEZFFGKJUAB-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.47
Rot. Bonds2

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

2-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 903147) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID903147
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name2-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C17H16ClNO/c18-16-7-5-13(6-8-16)11-17(20)19-10-9-14-3-1-2-4-15(14)12-19/h1-8H,9-12H2
InChIKeyATZBEZFFGKJUAB-UHFFFAOYSA-N
XLogP3.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-benzyl-4-chloro-N-cyclohexylbenzamide
CID 24752728
(4-Benzylpiperidin-1-yl)(3-chlorophenyl)methanone
CID 814705
2-(3,4-Dichloro-phenyl)-1-(1-pyrrolidin-1-ylmethyl-3,4-dihydro-1H-isoquinolin-2-yl)-ethanone
CID 14726012
2-(2-Methylbenzoyl)-1,2,3,4-tetrahydroisoquinoline
CID 576973
2-(2-Chlorobenzoyl)-1,2,3,4-tetrahydroisoquinoline
CID 587557
1-(2,4-dichlorophenyl)-1,4-dihydroisoquinolin-3(2H)-one
CID 329073
Spiro-carboxamide scaffold, 2
CID 44143288
2-(3,4-dichlorophenyl)-1-[(1R,3R)-3-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 15005472
2-(3,4-dichlorophenyl)-1-[(1R,4S)-4-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 15005475
(13aS)-11-chloro-10-iodo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 168280199
N-(4-chlorobenzyl)-4-phenylbutanamide
CID 885528
(E)-3-(2-chloro-6-fluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 895955

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 903147) is 2-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(Cc1ccc(Cl)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is ATZBEZFFGKJUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c18-16-7-5-13(6-8-16)11-17(20)19-10-9-14-3-1-2-4-15(14)12-19/h1-8H,9-12H2.
What are the key properties of 2-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 285.77 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 903147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).