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

C17H16ClNO2 — CID 167848157

IUPAC2-(3-chlorophenyl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1Cc2ccccc2C(O)C1
InChIInChI=1S/C17H16ClNO2/c18-14-6-3-4-12(8-14)9-17(21)19-10-13-5-1-2-7-15(13)16(20)11-19/h1-8,16,20H,9-11H2
InChIKeyXXRUXJQKZLQISP-UHFFFAOYSA-N
MW301.77 g/mol
LogP2.96
Rot. Bonds2

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

2-(3-chlorophenyl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 167848157) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID167848157
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name2-(3-chlorophenyl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1Cc2ccccc2C(O)C1
InChIInChI=1S/C17H16ClNO2/c18-14-6-3-4-12(8-14)9-17(21)19-10-13-5-1-2-7-15(13)16(20)11-19/h1-8,16,20H,9-11H2
InChIKeyXXRUXJQKZLQISP-UHFFFAOYSA-N
XLogP2.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]ethan-1-one
CID 117720272
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxy-2-phenylacetamide
CID 90328842
Isoquinolin-1(2H)-ones, 1d
CID 134611905
2-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]isoindole-1,3-dione
CID 53642413
1-Benzyl-3-[(3-chlorophenyl)-hydroxymethyl]piperidin-2-one
CID 76319718
2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 117720102
2-(2-chloro-5-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 117720279
2-(6-chloro-2-fluoro-3-methylphenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 117720321
2-(2-chloro-6-fluoro-3-methylphenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 117720327
2-(2,6-dichloro-4-fluorophenyl)-1-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 132016572
2-(2-chloro-6-fluorophenyl)-1-[(1S)-1-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 132016574
2-(2,6-dichloro-4-fluorophenyl)-1-[(1S,4R)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 132016603

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 167848157) is 2-(3-chlorophenyl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(Cc1cccc(Cl)c1)N1Cc2ccccc2C(O)C1.
What is the InChIKey of 2-(3-chlorophenyl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is XXRUXJQKZLQISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c18-14-6-3-4-12(8-14)9-17(21)19-10-13-5-1-2-7-15(13)16(20)11-19/h1-8,16,20H,9-11H2.
What are the key properties of 2-(3-chlorophenyl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(3-chlorophenyl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 301.77 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 167848157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).