1-(2-chloro-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C18H18ClNO — CID 82050185

IUPAC1-(2-chloro-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCc1ccc(Cl)c(C(=O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C18H18ClNO/c1-13-6-7-17(19)16(10-13)18(21)12-20-9-8-14-4-2-3-5-15(14)11-20/h2-7,10H,8-9,11-12H2,1H3
InChIKeyVDQUFJCKJAJIIL-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.89
Rot. Bonds3

About 1-(2-chloro-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-(2-chloro-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 82050185) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-(2-chloro-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID82050185
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name1-(2-chloro-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCc1ccc(Cl)c(C(=O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C18H18ClNO/c1-13-6-7-17(19)16(10-13)18(21)12-20-9-8-14-4-2-3-5-15(14)11-20/h2-7,10H,8-9,11-12H2,1H3
InChIKeyVDQUFJCKJAJIIL-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,3-dihydroisoindol-2-yl)-1-(2,5-dimethylphenyl)ethanone
CID 62206452
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxy-3,5-dimethylphenyl)ethanone
CID 82053217
ethane;2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 171523229
2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279778
N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8897194
1-[3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 46030840
1-(2-chloro-5-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050177
1-[2-(2,5-dichlorophenyl)-2-oxoethyl]piperidin-4-one
CID 62053397
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(7-ethyl-1H-indol-3-yl)ethanone
CID 9248225
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide
CID 155548215
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylsulfanylphenyl)ethanone
CID 82052829
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 22200140

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(2-chloro-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 82050185) is 1-(2-chloro-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(2-chloro-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(2-chloro-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is Cc1ccc(Cl)c(C(=O)CN2CCc3ccccc3C2)c1.
What is the InChIKey of 1-(2-chloro-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is VDQUFJCKJAJIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-13-6-7-17(19)16(10-13)18(21)12-20-9-8-14-4-2-3-5-15(14)11-20/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 1-(2-chloro-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-(2-chloro-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 299.80 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 82050185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).